Publications on Density Functional Theory (DFT), Solar Cells, and Machine Learning
This section showcases our research publications, focusing on device simulation using SCAPS-1D, materials analysis through DFT, and performance prediction with Machine Learning. Our work aims to improve the efficiency and design of next-generation photovoltaic devices and support the advancement of sustainable solar energy.
Through these studies, we explore innovative materials, device architectures, and data-driven approaches for optimizing photovoltaic performance. These publications reflect our commitment to contributing valuable scientific knowledge to the global solar energy research community.
Total Publications in 2026
Machine learning–driven optimization of lead-free Rb2GeSnCl6 double perovskite solar cells for high-efficiency sustainable energy
Authors: Md. H. Rahman, Md. A. Rahman, N. Elboughdiri, S. Alfaify, K. Kriaa, J. Alhamidi, A. El-Rayyes, M. Benghanem
Abstract: Perovskite solar cells (PSCs) have attracted significant attention as next-generation photovoltaic technologies due to their strong optoelectronic properties and potential for low-cost, high-efficiency energy conversion. In this work, the lead-free double perovskite Rb2GeSnCl6 is systematically investigated as an environmentally benign absorber material for sustainable PSC applications. A combined device-simulation and machine-learning-assisted optimization framework is employed to analyze the effects of absorber thickness, bulk defect density, and electron transport layer (ETL) selection on photovoltaic performance. Among the investigated configurations, devices incorporating WS2 as the ETL exhibit optimal performance, achieving a PCE exceeding 30% with an absorber thickness of 1000 nm and a low defect density of 1012 cm⁻³. Detailed current density–voltage (J–V) characteristics and external quantum efficiency (EQE) analysis confirm efficient charge extraction and strong photon-harvesting capability, with a stable EQE response spanning the 300–1100 nm wavelength range. ..
First-principles and device-level investigation of physical and photovoltaic properties of lead-free JAgO3 (J = Nb, Ta) oxide perovskites
Authors: R. Rafiu, A. Attour, Md. S. H. Saikot, Md. A. Rahman, I. A. Apon, K. Kriaa, and N. Elboughdiri
Abstract: In the modern era, the search for stable and lead-free perovskite materials is essential for sustainable photovoltaic and optoelectronic technologies. This work presents a combined first-principles and device-level investigation of the oxide perovskites JAgO3 (J = Nb, Ta). Density functional theory (DFT) calculations confirm that both compounds are structurally, thermodynamically, mechanically, and dynamically stable, with indirect band gaps of 1.396 eV for NbAgO3 and 1.690 eV for TaAgO3. Their electronic structures are characterized by O-2p-dominated valence bands and Nb/Ta-d-derived conduction bands, indicating strong metal oxygen hybridization and favorable band-edge alignment. Optical results show strong absorption in the visible region, with NbAgO3 exhibiting superior absorption behavior. Device-level SCAPS-1D simulations using the Al/FTO/SnS2/JAgO3/Ni architecture demonstrate that NbAgO3 delivers a significantly higher photovoltaic performance, achieving a power conversion efficiency of 24.13%, compared to 15.53% for TaAgO3 under optimized conditions…
Integrated machine learning and impedance spectroscopy analysis of bifacial lead-free Rb2LiTlBr6 double perovskite solar cells using numerical simulation
Authors: B. C. Biswas, A. T. M. S. Islam, A. I. Shimul, S. M. Abedin, A. M. Alsuhaibani, M. S. Refat, M. Benghanem, Md. A. Rahman, and N. Elboughdiri
Abstract: This research examines a Rb2LiTlBr6-based double perovskite solar cell design through SCAPS-1D simulation and machine learning analysis. The proposed device incorporates fifteen ETLs, in conjunction with twenty distinct HTLs. Simulation studies indicated that WS2 as ETL and P3HT as HTL achieve high power conversion efficiency (PCE) 27.5%, open-circuit voltage (VOC) of 1.381 V, short-circuit current density (JSC) of 22.286 mA/cm2 and fill factor (FF) of 89.34% in device configured as Al/FTO/WS2/Rb2LiTlBr6/P3HT/Ni. For better understanding of device properties, characteristics including absorber thickness, carrier and defect densities, generation-recombination rates, and Nyquist plot were examined. Additionally, in this study, we use an Al/FTO/WS2/Rb2LiTlBr6/HTL (P3HT, Cu2O)/Ni heterojunction solar cell in bifacial mode…
First-Principle Investigation of Novel Cs3SBr Anti-Perovskite and Design and Performance Evaluation of Solar Cell Structures Utilizing a Variation of Electron Transport Components and Back Contact Metals
Authors: Md. E. Ali, N. Elboughdiri, Md. N. Islam, M. Benghanem, M. R. Islam, S. AlFaify, Md. A. Rahman, and A. M. Alsuhaibani
Abstract: Recently, anti-perovskite materials have been considered to have enormous potential for use in environmentally friendly, lead-free, and low-cost renewable energy technologies. Their excellent structural robustness, easily controlled electronic properties, and excellent optical response have made these materials increasingly important in photovoltaic, optoelectronic, and photocatalytic applications. This study investigated the structural, electronic band properties, mechanical and dynamic stability, and optical response, with all photovoltaic and optoelectronic potentials of the proposed Cs3SBr compound having been analyzed in detail using the DFT-based GGA–PBE method. Band structure analysis has shown that Cs3SBr is a direct-gap semiconductor, with a bandgap of 1.102 eV (GGA-PBE) and 1.948 eV (HSE06), which is highly suitable for visible light absorption, high-efficiency solar cells, and light-dependent water-splitting processes…
DFT-based study on the physical and molecular dynamics properties of some E3IO alkaline-metal anti-perovskites for renewable energy applications
Authors: R. Rafiu, Md. A. Rahman, Md. S. Hasan, I. A. Apon, M. Kashif, R. J. Ramalingam, H. Al-Lohedan, and F. Al-Haidar
Abstract: In this work, we employ density functional theory (DFT) to systematically investigate the physical, thermodynamic and dynamical properties of E3IO (E K, Rb, Cs, Fr) alkali-metal-based anti-perovskites for next-generation renewable-energy and optoelectronic applications. Our results reveal that the E-site cation strongly governs lattice parameters, bandgaps and formation energies, enabling tunable electronic and optical behavior. K3IO, with its wider bandgap and high stiffness, shows potential as a stable solar-cell absorber and rigid optoelectronic material, while Rb3IO and Cs3IO, exhibiting intermediate bandgaps and balanced mechanical properties, are promising for tandem photovoltaics, UV–visible photonic devices and thermal storage…
Investigating the optoelectronic properties and photovoltaic performance of Na2AuGaBr6 based double perovskite solar cells via numerical simulation and AI techniques
Authors: B. C. Biswas, A. I. Shimul, I. Paul, S. AlFaify, M. Benghanem, Md. A. Rahman, G. F. B. Solre, and N. Elboughdiri
Abstract: This study offers a thorough analysis of Density Functional Theory (DFT) and SCAPS-1D to assess the optoelectronic performance of cubic Na2AuGaBr6 double perovskites, highlighting its potential for advanced optoelectronic and photovoltaic applications. Device simulations were methodically conducted utilizing Na2AuGaBr6 as the active absorber material, in conjunction with various electron transport layers (ETLs) including TiO2, ZnO, WS2, C60, IGZO, and In2S3, as well as hole transport layers (HTLs) such as CuI, CFTS, NiO, CuSbS2, V2O5, Sb2S3, MoTe2, and CuO, to ascertain the optimal device configuration…
Machine Learning–Driven Optimization of Lead-Free Rb2GeSnCl6 Double Perovskite Solar Cells for High-Efficiency Sustainable Energy
Authors: M. H. Rahman, M. A. Rahman, N. Elboughdiri, S. AlFaify, K. Kriaa, J. Al-Humaidi, A. Rayyes, and M. Benghanem
Abstract: Coming Soon…
First-Principles and Device-Level Investigation of Physical and Photovoltaic Properties of Lead-Free JAgO₃ (J = Nb, Ta) Oxide Perovskites
Authors: R. Rafiu, A. Attour, S. Hasan, M. A. Rahman, I. A. Apon, K. Kriaa, and N. Elboughdiri
Abstract: Coming Soon…
First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q3GaBr6 (Q = Na and K) for next-generation lead-free solar cells
Authors: R. Rafiu, Md. S. Hasan, Md. A. Rahman, I. A. Apon, K. Kriaa, M. Benghanem, S. AlFaify, and N. Elboughdiri
Abstract: Lead-free halide perovskites have emerged as promising alternatives to toxic Pb-based photovoltaic absorbers, yet many candidates suffer from poor stability or unfavorable electronic properties. In this work, we present the first comprehensive first-principles and device-level investigation of the novel vacancy-ordered perovskites Q3GaBr6 (Q = Na, K) to evaluate their potential for next-generation optoelectronic and solar-cell applications. Density functional theory (DFT) calculations confirm that both compounds crystallize in a stable cubic Fm![[3 with combining macron]](https://www.rsc.org/images/entities/char_0033_0304.gif)
m phase with negative formation energies, favorable tolerance factors, and strong Ga–Br bonding within rigid octahedral frameworks…
Pressure-tuned Li-based perovskites: A DFT-Guided device-level design for next-generation solar cells
Authors: R. Rafiu, I. A. Apon, M. Benghanem, M. R. Hasan, I. A. Ovi, I. M. Ashraf, M. Shkir, Md. A. Rahman, A. M. Alsuhaibani, Md. S. Hasan, and M. M. Islam
Abstract: Progress in renewable energy relies heavily on identifying novel perovskite materials capable of substituting conventional silicon-based technologies. In this study, first-principles calculations based on density functional theory (DFT) were employed to investigate the structural, electronic, optical, mechanical, and magnetic properties of the LiPaO3 perovskite. Significant modifications in electronic properties were observed under varying hydrostatic pressures. Within the GGA-PBE framework, the band gap decreases from 2.894 eV at 0 GPa to a metallic state at 150 GPa, while GGA-PBESol and RSCAN results reveal the absence of a gap in the 0 to 110 GPa range. This indicates a pressure-driven semiconductor-to-metal transition. Additionally, the lattice parameter decreases from 4.327 Å to 3.703 Å, with the unit cell volume reducing from 80.998 Å3 to 50.791 Å3, highlighting strong compression effects…
First-principle DFT-based study of novel K3SeI anti-perovskite for advanced photovoltaic and photocatalytic applications with SCAPS-1D solar cell modeling
Authors: Md. E. Ali, K. Kriaa, Md. N. Islam, C. Maatki, Md. S. Rahman, N. Elboughdiri, and Md. A. Rahman
Abstract: Anti-perovskite compounds have recently become a focus of particular interest as potential components for lead-free, environmentally friendly, and low-cost renewable energy technologies. Their structural stability, tunable electronic properties, and excellent optical capabilities have led to their increasingly widespread use in photovoltaic, optoelectronic, and photocatalytic applications. In this study, the structural, mechanical, optoelectronic, dynamic, defect, surface, photovoltaic, and photocatalytic properties of the K3SeI anti-perovskite compound have been systematically analyzed, using DFT-based GGA–PBE functionals. Structure optimization, phonon, and elastic constants analysis confirmed that K3SeI is structurally, dynamically, and mechanically stable. The material exhibits a direct bandgap of 1.7047 eV (PBE) and 2.5367 eV (HSE06) at the Γ–Γ point, which is highly suitable for solar cells, and visible light-dependent water splitting. Optical properties show that K3SeI exhibits a strong absorption coefficient (α ≈ (6.8–0.5)× 105 cm−1) in the ultraviolet to visible wavelength…
Comprehensive First-Principles Investigation of the Structural, Optical, Mechanical, Phononic, Thermal, Thermodynamic, and Thermoelectric Properties of A2GeX6 Double Halide Perovskites for Energy and Optoelectronic Applications
Authors: Md. A. Rahman, Md. S. H. Saikot, R. Rafiu, Most. S. I. Ria, Z. Bayhan, I. A. Apon, A. M. Ibrahiem, S. AlFaify, N. Elboughdiri, and M. Benghanem
Abstract: Lead-free halide double perovskites have emerged as sustainable alternatives to toxic lead-based materials for next-generation photovoltaic (PV) and optoelectronic applications. In this study, a comprehensive first-principles investigation is conducted on A2GeX6 (A = K, Rb; X = Cl, Br) double perovskites to explore their structural, X-ray diffraction, electronic, optical, mechanical, charge density, phonon, molecular dynamics (MD), thermal and energetic stability, thermodynamic, vibrational, and thermoelectric properties using density functional theory combined with SCAPS-1D device simulations. All compounds exhibit excellent thermodynamic, mechanical, and dynamic stability, with negative formation energies and phonon spectra confirming the absence of imaginary frequencies…
Machine learning guided optimization of lead free K2TlSbCl6/Na2ScAuI6 dual absorber double perovskite solar cells
Authors: A. I. Shimul, B. C. Biswas,L. R. Keya, S. Islam,Md. A. Rahman, K. Kriaa, M. Benghanem, and N. Elboughdir
Abstract: This research examines a dual absorber double perovskite layer (DADPL) arrangement that integrates K2TlSbCl6 and Na2ScAuI6, evaluated by SCAPS-1D simulations. The proposed device incorporates eight electron transport layers (ETLs) and eight hole transport layers (HTLs), which were systematically examined across four device topologies, resulting in a total of 88 unique layer combinations. Findings demonstrate that the integration of HTL significantly improves charge extraction and diminishes recombination losses, resulting in superior photovoltaic performance relative to single-layer perovskite solar cells (PSCs)…
Unveiling the stability and optoelectronic potential of alkali-based L3FO anti-perovskites: a first-principles perspective
Authors: R. Rafiu, K. Kriaa, Md. A. Rahman, I. A. Apon, S. AlFaify, C. Maatki, Md. S. Hasan, and N. Elboughdiri
Abstract: This study presents a comprehensive first-principles investigation of the structural, electronic, optical, mechanical, phonon, and thermodynamic properties of novel L3FO (L = K, Rb, Cs) anti-perovskites using density functional theory (DFT) within the GGA-PBE framework, supported by meta-GGA (RSCAN) and hybrid (HSE06) functionals. All compounds crystallize in a stable cubic (Pm-3 m) structure with negative formation energies and tolerance factors between 0.72–0.80, confirming thermodynamic and geometric stability. The calculated band gaps decrease systematically from K3FO (1.94 eV) to Cs3FO (1.42 eV) using HSE06, indicating indirect semiconducting behavior suitable for optoelectronic applications…
Exploring optoelectronic and photovoltaic properties of Be3MF3 (M = P, As, Sb) perovskites via machine learning and numerical simulation
Authors: I. Paul, A. I. Shimul, B. C. Biswas, K. Kriaa, M. Benghanem, Md. A. Rahman, M. T. Alemu, and N. Elboughdiri
Abstract: This study presents a comprehensive Density Functional Theory (DFT) analysis of the structural, mechanical, electrical, and optical characteristics of cubic Be3MF3 (M = P, As, Sb) perovskites, highlighting its potential for optoelectronic applications. The computed elastic constants adhere to the Born stability criterion, affirming mechanical resilience and ductility. Analyses of band structure and density of states reveal that all Be3MF3 compounds exhibit indirect band gaps between 2.0 and 3.3 eV, categorizing them as wide-bandgap semiconductors suitable for high-power and UV optoelectronic applications…
Pressure-driven bandgap engineering and photovoltaic optimization in lead-free Ca3NX3 (X = F, Br) halide perovskites via bifacial design and machine learning approaches
Authors: A. I. Shimul, N. Elboughdiri, B. C. Biswas, C. Maatki, Md. A. Rahman, and K. Kriaa
Abstract: This study utilizes density functional theory (DFT) to examine the structural, electrical, optical, and elastic properties of Ca3NX3 (X = F, Br) perovskites under hydrostatic pressures from 0 to 30 GPa. Both Ca3NF3 and Ca3NBr3 demonstrate direct band gaps that diminish with elevated pressure, decreasing from 2.271 eV to 1.907 eV and from 1.248 eV to 0.716 eV, respectively. Optical analyses demonstrate that pressure increases absorption and reflectivity with redshift, signifying enhanced light-harvesting efficiency…
First-principles investigation of the structural, dynamic, mechanical, and optoelectronic features of novel K3SeBr anti-perovskite for photovoltaic and photocatalytic water splitting (solar-to-hydrogen production)
Authors: Md. E. Ali, K. Kriaa, Md. N. Islam, Md. S. Rahman, N. Elboughdiri, Md. A. Rahman, and M. Benghanem
Abstract: Anti-perovskite compounds have recently gained attention as lead-free, environmentally friendly, and cost-effective candidates for photovoltaic, optoelectronic, and photocatalysis applications due to their structural stability, tunable electronic characteristics, and high optical performance. In this study, the structural, mechanical, electronic, dynamic, optical, and photocatalytic features of the novel K3SeBr anti-perovskite were systematically investigated utilizing density functional theory (DFT) with GGA-PBE functional. Structural optimization and phonon frequency analysis confirm that K3SeBr is dynamically stable, while elastic constants indicate robust mechanical stability with ductile behavior (B/G ≈ 1.923). The compound exhibits a 1.726 eV (PBE) and 2.576 eV (HSE06) direct bandgap (Γ-Γ point), suitable for visible-light absorption and solar-driven photocatalytic water splitting…
Total Publications in 2025
Comprehensive study of pressure-dependent properties and charge transport layer Compatibility coupled with machine learning-based PV optimization in Mg3SbX3 (X = F, Cl) perovskites
Authors: A. I. Shimul, B. C. Biswas, K. Kriaa, M. Benghanem, M. A. Rahman, and N. Elboughdiri
Abstract: This study computationally investigates the pressure-dependent optoelectronic properties of Mg3SbX3 (X = F, Cl) perovskites utilizing density functional theory (DFT) across a pressure range of 0–45 GPa. The computed structural parameters indicate a gradual reduction in lattice constants and cell volume with rising hydrostatic pressure, markedly affecting their electrical and optical properties…
Advanced design and optoelectronic evaluation of Sr3BiBr3-based perovskite solar cells: insights into transport layers via simulation and machine learning
Authors: B. C. Biswas, A. I. Shimul, I. Paul, K. Kriaa, M. Benghanem, S. AlFaify, Md. A. Rahman, and N. Elboughdiri
Abstract: This research introduces a sophisticated computational methodology that combines DFT, SCAPS-1D simulations, and machine learning to enhance the development of lead-free Sr3BiBr3 perovskite solar cells (PSCs). DFT simulations indicate that Sr3BiBr3 possesses a direct bandgap of 1.44 eV, elevated absorption coefficients, and remarkable stability, making it an excellent choice for solar energy applications…
Performance analysis of halide perovskites Be3NX3 (X=F, Cl, Br) with multiple hole and electron transport layers using DFT, SCAPS-1D and deep learning methods
Authors: I. Paul, B. C. Biswas, A. I. Shimul, S. AlFaify, A.M. Elbasiony, M. Benghanem, and Md. A. Rahman
Abstract: Concerns about the environment have led to a shift in focus from lead-based perovskite solar cells (PSCs) to safer alternatives such as Be3NX3 (X = F, Cl, Br). This research uses density functional theory (DFT) to examine the structural, electrical, and optical properties, with a particular focus on environmental safety and light-harvesting efficiency. The band gaps determined using GGA-PBE techniques were 6.255 eV for Be3NF3, 1.476 eV for Be3NCl3, and 0.484 eV for Be3NBr3….
Comprehensive first-principles analysis and device simulations of vacancy-ordered D2CeX6 double perovskites for high-efficiency lead-free solar cells
Authors: R. Rafiu, K. Kriaa, Md. S. H. Saikot, Md. A. Rahman, I. A. Apon, N. Sfina, M. T. Khan, N. Elboughdiri, S. AlFaify, and I. A. Talukder
Abstract: The quest for efficient and durable absorber materials has steered attention toward vacancy-ordered double perovskites, which exhibit tunable band gaps and strong optical absorption, making them promising candidates for next-generation solar cell architectures. In particular, lead-free vacancy-ordered halide double perovskites have emerged as viable alternatives to toxic Pb-based counterparts. In this study, we systematically investigate the structural, electronic, charges density, mechanical, optical, phonon stability, molecular dynamics (MD), population analysis and photovoltaic properties of D2CeX6 (D = Ga, In, Tl; X = Cl, Br) compounds by employing first-principles calculations in conjunction with SCAPS-1D device simulations…
Deep insights into lead-free Sr3BiI3-based anti-perovskite solar cells: optimization strategies and impedance spectroscopy via numerical simulation and machine learning
Authors: B. C. Biswas, K. Kriaa, A. I. Shimul, C. Maatki, Md. A. Rahman, and N. Elboughdir
Abstract: Anti-perovskite solar cells (APSCs) are garnering substantial attention due to their promising potential in the renewable energy sector and their distinctive characteristics. This research investigates the structural, optical, and electrical properties of Sr3BiI3 using Density Functional Theory (DFT) and further evaluates its photovoltaic (PV) performance in Sr3BiI3-based lead-free APSCs through the SCAPS-1D simulator…
Pressure-tunable optoelectronic and photovoltaic properties of lead-free ZnAgF3 and ZnAg(F0.5Cl0.5)3 Perovskites: A first-principles and device-level study
Authors: Md. A. Rahman, R. Rafiu, I. A. Apon, Md. S. H. Saikot, I. A. Ovi, N. Elboughdiri, M. Benghanem, S. AlFaify, I. M. Ashraf, and H. Albalawi
Abstract: Recent progress in solar technology has highlighted lead-free perovskites ZnAgF3 and ZnAg(F0.5Cl0.5)3 as promising absorber materials due to their structural, electronic, optical, mechanical, and thermal properties. This work combines first-principles calculations and SCAPS-1D simulations to evaluate their performance under hydrostatic pressures (0–20 GPa). Simulated XRD and structural analyses confirm thermodynamic stability, with ZnAgF3 maintaining an ideal perovskite geometry up to 20 GPa, suitable for thin-film fabrication. Electronic structure calculations reveal a pressure-induced reduction in the band gap of ZnAgF3 from 1.60 eV to 1.11 eV (R-Γ) indirect transition, placing it within the Shockley-Queisser limit. In contrast, ZnAg(F0.5Cl0.5)3 exhibits a semiconductor-to-metal transition at higher pressures, suggesting limited photovoltaic efficiency but potential in pressure-sensitive sensing…
A computational and machine learning-driven investigation of Ca3BiBr3 perovskite solar cells: Fine-tuning the hole transport layer for enhanced performance
Authors: B. C. Biswas, A. I. Shimul, M. Shkir, F. S. Khan, M. Benghanem, R. Marnadu, and Md. A. Rahman
Abstract: Ca3BiBr3 is a promising candidate for solar cell applications due to its exceptional optical and electrical properties. Its absorptive properties have the capability to improve efficiency and minimize production costs in solar energy systems. To examine the optoelectronic characteristics and determine the most effective structure for improved performance, this investigation implements extensive simulations utilizing SCAPS-1D and DFT tools…
In-depth exploration of optoelectronic and PV characteristics in lead-free Ca3BiF3 perovskite solar cells: numerical simulations and machine learning approaches
Authors: B. C. Biswas, A. I. Shimul, A. A. Alshihri, A. El‑Rayyes, M. T. Khan, and Md. A. Rahman
Abstract: Calcium bismuth fluoride (Ca3BiF3)-based hybrid perovskite solar cells (HPSCs) represent a promising lead-free alternative for next-generation photovoltaics, integrating advantageous semiconducting properties with the potential for cost-effective and environmentally sustainable energy conversion. This study presents an integrated computational framework that combines density functional theory (DFT), SCAPS-1D device modeling, and machine learning (ML) to enhance the design and optimization of Ca3BiF3-based solar cells…
Rb2BX6 double perovskites: unlocking 22% efficiency through structural, electronic, mechanical, and optical insights
Authors: I. A. Apon, K. Kriaa, Md. A. Rahman, Md. A. Hossain, C. Maatki, A. A. Assadi, and N. Elboughdiri
Abstract: Developing stable and efficient perovskite-inspired materials has become a key focus in the pursuit of next-generation solar energy technologies, with recent advances in material design highlighting the potential of novel halide structures as sustainable alternatives to conventional silicon-based solar absorbers. This study presents a comprehensive first-principles investigation of novel Rb-based double perovskites, Rb2BX6 (B = Sn/Pb; X = Cl/Br), highlighting their potential for photovoltaic applications. All compounds exhibit negative formation enthalpies, indicating thermodynamic stability, and tolerance factors around 0.80 confirm structural feasibility. Mechanical stability is validated through Born criteria and elastic constants…
First-principles investigation of structural, electronic, optical, mechanical, and phonon properties of Pb- and Sn-based cubic oxide perovskites for optoelectronic applications
Authors: Md. S. H. Saikot, R. Rafiu, I. A. Apon, A. El-Rayyes, Md. A. Rahman, M. Shkir, Z. Ahmad, and R. Marnadu
Abstract: This study presents a comprehensive first-principles investigation of Pb- and Sn-based cubic perovskites (TiPbO3, TiSnO3, ZrPbO3, and ZrSnO3) using DFT within GGA-PBE and mGGA-rSCAN frameworks. Structural analysis confirms thermodynamic and structural stability for all compounds, with ZrPbO3 showing the lowest formation energy. Electronic band structure results reveal semiconducting behavior for TiPbO3 (1.996 eV), TiSnO3 (1.133 eV), and ZrPbO3 (2.349 eV), making them suitable for visible-light photovoltaics and photodetectors. In contrast, ZrSnO3, due to its metallic behavior, could be useful as a conductive layer or as an electrode in optoelectronic devices. Optical analysis highlights strong absorption in the visible region for TiSnO3 and ZrPbO3, while ZrSnO3 shows exceptional UV absorption (6.5 × 105 cm−1), suitable for UV shielding and plasmonic devices…
Comprehensive analysis of novel In2GeX6 (X = Cl, Br) double perovskites: Structural, electronic, optical, mechanical, phonon, population analyses and solar cell performance via DFT and SCAPS-1D
Authors: I. A. Apon, Md. A. Hossain, R. Rafiu, Md. S. H. Saikot, Md. A. Rahman, J. R. Rajabathar, I. Boukhris, H. Albalawi, K. Kriaa, and N. Elboughdiri
Abstract: This study examines the structural, electronic, mechanical, optical, phonon, and population properties of novel In2GeX6 (X = Cl, Br) double perovskite materials using density functional theory (DFT). The In2GeBr6 compound shows the largest unit cell volumes, lattice constants, and densities among the materials studied. The structural stability of all compounds is confirmed through tolerance factor analysis, while their chemical and mechanical stability is supported by formation energy and Born stability criteria. The band gap energies of In2GeX6 perovskites are found to be direct at the high-symmetry M point when using the GGA-PBE functional. To gain a better understanding of their electrical behavior, the partial density of states (PDOS) and total density of states (TDOS) are analyzed. Strong interatomic bonds, high resistance, superior ductility, machinability, hardness, and a significant amount of elastic anisotropy are among the other mechanical properties, anisotropy factors, and elastic constants that are evaluated for In2GeCl6 and In2GeBr6…
Design and optimization of Ca3BiI3-based solar cells through a comprehensive analysis of optoelectronic properties and charge transport layers using simulation and ML
Authors: B. C. Biswas, A. I. Shimul, A. A. Alshihri, A. El-Rayyes, M. T. Khan, and Md. A. Rahman
Abstract: Ca3BiI3 based solar cells have garnered interest owing to their superior semiconducting characteristics; however, achieving optimal interfacial band alignment with electron transport layers (ETLs) and hole transport layers (HTLs) continues to pose an obstacle for efficiency. This research employs first-principles density functional theory (DFT) to examine the optoelectronic characteristics of Ca3BiI3 perovskite and assess its viability for photovoltaic applications…
Comprehensive DFT and SCAPS-1D Study of Structural, Electronic, Optical, Mechanical, Phonon, Thermoelectric, and Photovoltaic Properties of Lead-Free Z3BrO (Z = K, Rb, Cs, and Fr) Anti-Perovskites
Authors: R. Rafiu, Md. S. H. Saikot, I. A. Apon, I. Boukhris, A. El‐Rayyes, M. T. Khan, Q. Mohsen, and Md. A. Rahman
Abstract: This study presents a comprehensive first-principles and device-performance investigation of alkali metal-based anti-perovskites Z3BrO (Z = K, Rb, Cs, and Fr) for advanced optoelectronic and photovoltaic applications. Using density functional theory (DFT) with GGA-PBE and mGGA-rSCAN functionals, we analyzed the structural, electronic, optical, mechanical, phonon, population, and thermoelectric properties of these compounds. All Z3BrO materials exhibit direct band gaps and strong optical absorption in the visible–UV spectrum. Mechanical and phonon analyses confirm their dynamic and elastic stability, with K3BrO showing superior mechanical robustness and Fr3BrO demonstrating the highest Debye temperature…
First-principles design and photovoltaic evaluation of alkali-based M3ClO anti-perovskites for high-efficiency lead-free solar cells
Authors: Md. S. H. Saikot, R. Rafiu, Md. A. Rahman, I. A. Apon, A. El-Rayyes, M. T. Khan, Z. Ahmad, and M. Shkir
Abstract: The global demand for efficient and non-toxic alternatives to lead-based perovskites has spurred interest in novel materials for photovoltaic applications. This work presents a detailed first-principles investigation of the structural, electronic, mechanical, optical, photonic, and thermodynamic properties of alkali-based anti-perovskites M3ClO (M = K, Rb, Cs, Fr), complemented by SCAPS-1D device simulations. Structural optimization confirms the thermodynamic and mechanical stability of K3ClO, Rb3ClO, and Cs3ClO, while phonon dispersion indicates dynamical robustness in all but Fr3ClO. The electronic band structures reveal tunable band gaps, with K3ClO (1.97 eV) and Rb3ClO (1.566 eV) displaying optimal values for visible light absorption. Optical analyses demonstrate strong UV-visible absorption, low reflectivity, and high dielectric response, particularly in K3ClO, which enhances its suitability as a solar absorber. Mechanical assessments show that Cs3ClO and Fr3ClO possess superior ductility and flexibility, which is favorable for wearable photovoltaic devices…
Comprehensive investigation of the structural, mechanical, optical, and thermoelectric properties and photovoltaic performance of lead-free novel Li2PdCl6 and Na2PdCl6 using DFT and SCAPS-1D simulations
Authors: Md. S. H. Saikot, R. Rafiu, I. Boukris, Md. A. Rahman, I. A. Apon, R. Kawsar, M. T. Khan, H. Etabti, J. R. Rajabathar, and H. Albalawi
Abstract: This study presents a detailed first-principles investigation of lead-free double perovskites Li2PdCl6 and Na2PdCl6 to evaluate their suitability for high-efficiency solar cell applications. Using density functional theory (DFT) and SCAPS-1D simulations, we examined their structural, electronic, optical, mechanical, thermoelectric, and photovoltaic properties, along with population and phonon analyses. Both materials are structurally stable, with Na2PdCl6 exhibiting slightly greater stability based on Goldschmidt tolerance factors and formation energies. Direct band gaps are calculated as 1.195 eV (Li2PdCl6) and 1.110 eV (Na2PdCl6) using GGA-PBE, and 2.225 eV and 2.133 eV with HSE06, placing them close to the optimal range for single-junction solar cells. PDOS and charge density analyses confirm strong bonding and atomic-level contributions…
Exploring A2CeCl6 (A = K, Rb, Cs, Fr) lead-free double perovskites via first-principles and device simulation for photovoltaic applications
Authors: R. Rafiu, Md. S. H. Saikot, A. El-Rayyes, I. A. Apon, Mohd. Shkir, M. T. Khan, M. A. Sayed, and Md. A. Rahman
Abstract: Recent advances in double halide perovskites have sparked significant interest, driving researchers to investigate diverse cation combinations in search of novel materials with exceptional properties. This study investigates lead-free halide double perovskites A2CeCl6 (A = K, Rb, Cs, Fr) through first-principles Density Functional Theory (DFT) using CASTEP, along with device-level simulations performed by SCAPS-1D. The A-site cations (K, Rb, Cs, Fr) play a crucial role in tuning the structural stability and optoelectronic properties of these materials, influencing their potential performance in photovoltaic applications. Structural, electronic, optical, mechanical, and bonding properties were analyzed using GGA-PBE and GGA-PBEsol functionals. All compounds exhibit direct band gaps ranging from 1.742 to 1.830 eV, suitable for solar absorption…
Unveiling the Electronic, Optical, and Mechanical Properties of Lithium-Based Perovskites for Next-Generation Solar Cells
Authors: I. A. Apon, Md. R. Hasan, R. Rafiu, R. Kawsar, Md. S. H. Saikot, Md. A. Hossain, Md. A. Rahman, K. Kriaa, N. Elboughdiri, Q. Mohsen, M. T. Khan, and A. A. Alshihri
Abstract: Using first-principles density functional theory (DFT), this study explores the structural, electronic, optical, mechanical, magnetic, vibrational, charge distribution, and anisotropic properties of lead-free halide perovskites LiBX3 (B = Ca, Ba; X = Cl, Br, I). All compounds crystallize in the cubic Pm3̅m phase, with lattice constants and unit cell volumes increasing as heavier halides are substituted. Tolerance factor analysis confirms the structural stability of these compounds, particularly for Ca-based systems. Electronic structure calculations reveal direct band gaps ranging from 3.75 eV for LiCaCl3 to 2.33 eV for LiBaI3, with the gaps decreasing from Cl to I…
Innovative computational framework for Sr3SbCl3 absorber optimization: DFT, SCAPS-1D, and machine learning perspectives
Authors: N. Elboughdiri, B. B. Sarkar, Md. A. Rahman, A. M. A. Adam, Md. H. Rahman, J. R. Rajabathar, Q. Mohsen, A. A. Alshihri, M. T. Khan, Md. S. Uddin, and S. Saidi
Abstract: Recent progress in solar technology has drawn attention to novel inorganic cubic perovskites like Sr3SbCl3, due to their excellent physical properties and solar cell potential, as supported by machine learning (ML) insights. This study investigates the optoelectronic properties of Sr3SbCl3 using FP-DFT, revealing a bandgap of 1.908 eV at the Γ point. The partial density of states (PDOS) analysis identifies the atomic contributions, while dielectric and absorption studies confirm strong light absorption within the 1.5–3.5 eV range, extending into the visible spectrum. These findings demonstrate that Sr3SbCl3 exhibits semiconducting behavior, making it a promising candidate for solar absorption applications. Photovoltaic performance was evaluated using SCAPS-1D simulations with different ETLs: CdS, PCBM, SnS2, and ZnO. Key parameters, including absorber/ETL thickness, bulk defects, and interface defect density at the ETL/Sr3SbCl3 junction, were optimized. Maximum efficiencies of 16.23%, 14.11%, 16.63%, and 15.65% were achieved with CdS, PCBM, SnS2, and ZnO, respectively…
Comprehensive analysis of Sr3PCl3 absorber for solar cells using DFT, SCAPS-1D, and machine learning techniques
Authors: Md. H. Rahman, F. Ahmed, N. Elboughdiri, K. Kriaa, Md. S. Uddin, Md. A. Rahman, Mst. N. Tasnim, I. Boukhris, A. Akremi, J. R. Rajabathar, and M. T. Khan
Abstract: This study presents an integrated computational approach combining Density Functional Theory (DFT), SCAPS-1D simulations, and machine learning to design and optimize lead-free Sr3PCl3 perovskite-based solar cells. Although perovskite solar cells exhibit outstanding optoelectronic properties. However, the environmental and health hazards associated with lead-based materials present a major limitation. To address this, Sr3PCl3 is investigated as a potential absorber material. DFT calculations reveal that Sr3PCl3 possesses a direct bandgap of 1.641 eV, high absorption coefficients, and excellent stability, making it a promising candidate for photovoltaic applications. Device performance was analyzed using SCAPS-1D, examining various electron transport layers (ETLs), including WS2, CdS, SnS2, and ZnS. Optimization of absorber thickness and defect density was performed to enhance efficiency…
Exploring CaBCl3 (Bdouble bondK and Rb) chloroperovskites: DFT and SCAPS-1D insights into physical properties and solar cell performance
Authors: M. S. I. Ria, M. A. Rahman, A. Ghosh, M. M. Billah, D. Das, N. Elboughdiri, A. M. Alsuhaibani, Q. Mohsen, M. S. Refat, I. Boukhris, and M. T. Khan
Abstract: This research utilizes first-principles density functional theory (FP-DFT) to explore the structural, electronic, mechanical, and optical properties of calcium-based chloroperovskites CaBCl3 (B
K and Rb) compounds. Additionally, the SCAPS-1D (Solar Cell Capacitance Simulator – 1 Dimension) method is employed to evaluate enhanced solar cell designs featuring CaBCl3 as absorber layers. Both chloroperovskites compounds crystallize in the space group Pm3 m (221) and exhibit negative formation energies, confirming their thermodynamic stability. Mechanical analysis reveals their ductile nature, with reductions in shear modulus, Young’s modulus, and bulk modulus observed as the cation shifts from K to Rb…
Exploring ACdX3 Perovskites: DFT Analysis of Stability, Electronic, Optical, and Mechanical Properties for Solar Applications
Authors: I. A. Apon, S. Jubayer, R. Boudissa, R. Kawsar, R. Rafiu, M. S. Refat, Md. S. H. Saikot, A. M. Alsuhaibani, Md. A. Rahman, Md. A. Hossain, and N. Elboughdiri
Abstract: The ACdX3 (A = Li, Na, K, Rb, Cs, Fr; X = Cl, Br) perovskite family has attracted interest due to its promising properties for solar applications. This study employs DFT calculations to analyze their thermodynamic, structural, electronic, optical, mechanical, and phonon properties, alongside population analysis. The formation enthalpy values are negative for all materials, indicating that they are thermodynamically stable. Among them, CsCdCl3 is the most thermodynamically stable. Tolerance factor calculations suggest that compounds from KCdCl3 to FrCdBr3 are structurally stable, whereas the others are not…
Unveiling pressure-driven modulations in Ca3NBr3: Insights into physical properties and solar cell performance
Authors: M. A. Rahman, A. Ghosh, R. J. Ramalingam, N. Elboughdiri, A. M. Alsuhaibani, Q. Mohsen, M. S. Refat, and I. A. Apon
Abstract: This study employs first-principles calculations using Quantum Espresso to investigate the structural, thermodynamic, electrical, mechanical, and optical properties of the halide-based perovskite Ca3NBr3 under varying pressures (−6 % to +6 %). Additionally, SCAPS-1D simulations were conducted to evaluate its solar cell performance. This comprehensive approach provides insights into the material’s potential for photovoltaic applications and its behavior under mechanical stress, advancing our understanding of halide-based perovskites. The final enthalpy and elastic constants confirmed the thermodynamic and mechanical stability of Ca3NBr3, indicating its ductile nature. ..
Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D
Authors: M. A. Rahman, A. Ghosh, N. S. Awwad, N. Elboughdiri, A. M. Alsuhaibani, Q. Mohsen, M. S. Refat
Abstract: The exceptional stability and tunable physical properties of inorganic perovskite-based materials have attracted significant interest in solar energy applications. We investigated the stability of Sr3SbCl3, assessing its structural, thermodynamic, dynamical, and mechanical properties. Using FP-DFT simulations in CASTEP, we comprehensively analyzed the impact of pressure on its physical characteristics. The direct band gap of unstrained Sr3SbCl3 at the Γ point is 1.908 eV. Under pressure, it decreases to 1.518 eV at 5 GPa, 1.174 eV at 10 GPa, and further redshifts to 0.863 eV at 15 GPa…
Achieving over 28 % efficiency in inorganic halide perovskite Ca3AsI3: Optimization of electron transport layers via DFT, SCAPS-1D, and machine learning
Authors: M. S. Uddin, S. M. A. Rahman, M. A. Rahman, S. Mia, M. M. Rahman, and M. S. Refat
Abstract: Recent advancements in solar technology underscore the promise of Ca3AsI3, a novel cubic perovskite with remarkable physical properties, photovoltaic performance, and machine learning (ML)-assisted predictive potential. This study systematically explores the physical characteristics of Ca3AsI3 using density functional theory (DFT) calculations. Thermodynamic stability, phonon properties, and tolerance factor evaluations confirm the high stability of Ca3AsI3, which is further validated by mechanical analyses and elastic property calculations. The bandgap analysis reveals a direct bandgap of 1.41 eV at the Γ point, confirming the semiconducting nature of Ca3AsI3, further supported by Partial Density of States (PDOS) results….