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[Display omitted] • Investigations on structural, electronic, mechanical, and optical properties of novel Mg 3 SbX 3 (X = I, Br, Cl, F) perovskites using DFT. • The Mg 3 SbI 3 , Mg 3 SbBr 3 , Mg 3 SbCl 3 , and Mg 3 SbF 3 perovskites have shown direct band gaps of 0.186 eV, 1.097 eV, 1.655 eV, and 3.460 eV, respectively with semiconducting behavior. • The elasticity constants reveal that all four perovskites are brittle, stiff, strong, and mechanically stable. The structural, electronic, mechanical, and optical properties of lead-free new inorganic halide perovskites of Mg 3 SbX 3 (X = I, Br, Cl, F) have been investigated in detail using DFT calculations in this work. Here, all the compounds exhibit cubic phases with the space group Pm-3m (2 2 1). Upon detailed analysis, the Mg 3 SbI 3 , Mg 3 SbBr 3 , Mg 3 SbCl 3 , and Mg 3 SbF 3 perovskites have shown semiconducting behavior with direct band gaps of 0.186 eV, 1.097 eV, 1.655 eV, and 3.460 eV, respectively, making them suitable for solar cell applications. Furthermore, elasticity constants reveal that all four perovskites are brittle, stiff, strong, and mechanically stable. According to optical data examined, there is significant absorption and low losses between 2 eV and 10 eV which is very useful for solar cells and optoelectronic devices. [ABSTRACT FROM AUTHOR]

• The PV performance of CsSnI 3 solar cell investigated with and without HTL via SCAPS-1D. • Investigations five (P3HT, PEDOT:PSS, PTAA, MoO 3 , CFTS) HTL layers due to enhance PCE. • The maximum power conversion efficiency was found 17.04% with HTL (P3HT). Recently, lead free CsSnI 3 based solar cells are gaining popularity among researchers due to their outstanding semiconducting characteristics. To improve the efficiency of the recently suggested ITO/ZnMgO/CsSnI 3 /P3HT/Au solar cell and examine the effects of the five HTL such as (P3HT, PEDOT:PSS, PTAA, MoO 3 , CFTS) and ZnMgO as ETL via SCAPS-1D on key performance indicators like PCE, FF, J SC and V OC is the main purpose of this works. The effects of thickness variation, carrier density, each layer's interface defect, bulk defect density, operating temperature, and front and rear electrode placement have been studied. The PCE, V OC , J SC , and FF have shown 7.03 %, 0.32 V, 33.76 mA/cm2, and 62.50 %, respectively with reference structure's (ITO/ZnMgO/CsSnI 3 /Au). The highest PCE, V OC , J SC , and FF is improved to 17.04 %, 0.67 V, 35.61 mA/cm2, and 71.39 %, respectively by adding P3HT layer as a HTL with proposed structures (ITO/ZnMgO/CsSnI 3 /P3HT/Au) then other four HTL (PEDOT:PSS, PTAA, MoO 3 , CFTS). [ABSTRACT FROM AUTHOR]

[Display omitted] • A new Si based high performance double absorber solar cell with CdS ETL was investigated via SCAPS-1D. • The PCE was improved from 25.2% to 27.73% with using FeSi 2 as a dual absorber. • Additionally, generation, and recombination rates were also investigated of proposed Si based structure. Researchers are currently focusing on Silicon (Si)-based solar cells due to their outstanding semiconductor properties. This study aims to enhance the performance of a new Si based solar cell structure of Cu/FTO/CdS/Si/FeSi 2 /Au and investigate how the inclusion of FeSi 2 as a second absorber and CdS buffer layers affects key performance metrics such as V OC , J SC , FF, and PCE using SCAPS-1D simulation. Various factors including thickness, carrier concentration, defect density, temperature, and electrode design were analyzed in detail to improve performance. The PCE, V OC , J SC , and FF have shown 25.2 %, 0.718 V, 43.3 mA/cm2, and 80.8 %, respectively with reference structure's (Cu/FTO/CdS/Si/Au). The PCE, V OC , J SC , and FF have improved to 27.73 %, 0.74 V, 45.55 mA/cm2, and 79.94 %, respectively by adding FeSi 2 layer as a bottom absorber with proposed structures (Cu/FTO/CdS/Si/FeSi 2 /Au). This research has the potential to offer insights and strategies for the development of cost-effective Si-based thin-film solar cells in a near future. [ABSTRACT FROM AUTHOR]

Inorganic halide perovskite-based compounds of A 3 BX 3 have been gaining huge attention during the development of high-efficiency solar cells (SC) in recent years. This paper, investigating the physical and chemical properties could unveil its further potential to be used as absorber materials in advanced multijunction photovoltaics. The structural, optical, and electronic characterization of different compositional compounds of A 3 BX 3 (A=Ca/Sr, B P/As, X=I/Br) perovskites are examined thoroughly to be used as absorber in high performance photovoltaics. The DFT study reveals direct bandgaps of 1.93 (2.60) eV, 1.58 (2.14) eV, 1.96 (2.63) eV, 1.58 (2.16) eV, 1.52 (2.30) eV, 1.26 (1.94) eV, 1.53 (2.32) eV, and 1.26 (1.96) eV at Γ for the Ca 3 AsBr 3 , Ca 3 AsI 3 , Ca 3 PBr 3 , Ca 3 PI 3 , Sr 3 AsBr 3 , Sr 3 AsI 3 , Sr 3 PBr 3 , and Sr 3 PI 3 perovskites using PBE (HSE) methods with optical absorption of (2−5)x104 (a. u.) in the optical region (< 3.2 eV). Subsequently, the potential of the A 3 BX 3 absorber has been investigated and analyzed at varying layer thickness, defect densities, and doping concentrations with SnS 2 electron transport layer (ETL) layer using FTO/SnS 2 /A 3 BX 3 /Ni heterostructure with current density-voltage (J-V) characteristics and corresponding quantum efficiency (QE) observation. The power conversion efficiency (PCE) of 13.52, 20.88, 13.66, 22.47, 20.83, 28.16, 20.77, and 27.32% were achieved in Ca 3 AsBr 3 , Ca 3 AsI 3 , Ca 3 PBr 3 , Ca 3 PI 3 , Sr 3 AsBr 3 , Sr 3 AsI 3 , Sr 3 PBr 3 , and Sr 3 PI 3 absorber-based heterojunction SC. Notably, the highest PV performance revealed a PCE over 28% with a V OC of 0.913 V, J SC of 35.75 mA/cm−3, and FF of 86.26% obtained in the Sr 3 AsI 3 absorber SCs. Thus, these detailed studies on the physical and optoelectronic properties of eight (8) different possible absorber-based configurations including their PV applications unveil the huge potential of A 3 BX 3 (i.e., Sr 3 AsI 3) and provide resources for the practical cell development of inorganic perovskites-based high efficiency SC over 28%. • The structural, electronic, and optical properties of novel inorganic cubic perovskites of A 3 BX 3 (A=Ca, Sr, B P, As, X=I, Br) were investigated in detail using FP-DFT. • The potential of A 3 BX 3 absorber has been investigated and analyzed at varying layer thickness, defect densities, and doping concentrations with SnS 2 electron transport layer (ETL) systematically. • The photovoltaic performance of A 3 BX 3 absorber based structure were investigated via SCAPS-1D. • The maximum power conversion efficiency was found 28% with V OC 0.913 V of, J SC of 35.75 mA/cm−3, and FF of 86.26% due to Sr 3 AsI 3 absorber. [ABSTRACT FROM AUTHOR]

• Investigations on structural, electronic, and optical properties of novel Ba 3 SbI 3 perovskite using the DFT. • The PV performance of novel Ba 3 SbI 3 based structures with non-toxic ZnS ETLs was investigated and optimized using SCAPS-1D. • The quantum efficiency, current density–voltage, generation, and recombination rates were investigated in details. • The maximum PCE of 30.49 % was achieved with J SC of 54.63 mA/cm2, FF of 83.75 %, and V OC of 0.67 V in optimized condition. The inorganic Ba 3 SbI 3 perovskite has emerged as a promising, stable absorber material for efficient and cost-effective solar cells, owing to its intriguing compositional, structural, electrical, and optical properties. This study delves into the potential of Iodide-based Ba 3 SbI 3 perovskites, known for their relative stability, as absorbers in conjunction with a ZnS electron transport layer (ETL) to create a high-performance solar cell heterostructure. Using the SCAPS-1D simulator, we first estimate the absorption spectrum and bandgap of the Ba 3 SbI 3 absorber layer through density functional theory (DFT). This obtained spectrum serves as a crucial input for device simulation. We further optimize the work function of the rear electrode to enhance the photovoltaic (PV) performance of the ZnS/Ba 3 SbI 3 heterostructure solar cell. Various parameters including doping density, absorber thickness, and bulk/interface defect density are carefully considered. Additionally, we investigated generation and recombination rates, current density-voltage (J-V) characteristics, and corresponding quantum efficiency (QE). Under optimized conditions, our study achieves a remarkable maximum power conversion efficiency (PCE) of 30.49 %, accompanied by a photocurrent density (J SC) of 54.63 mA/cm2, fill factor (FF) of 83.75 %, and open circuit voltage (V OC) of 0.67 V in the ITO/ZnS/Ba 3 SbI 3 /Ni structure. This comprehensive analysis offers valuable insights and methodologies for the experimental design of high-performance and stable photovoltaic devices based on Ba 3 SbI 3 perovskite. [ABSTRACT FROM AUTHOR]

[Display omitted] • Stability concerns of 3D perovskites are addressed by using 2D layer perovskites. • MXene contacts are used to mitigate the pinhole effects in perovskite solar cells. • The thickness of the BDA active layer varies with different MXene compositions. • In order to reduce thermalization and transmission losses, grading of a BDA DJ-perovskite layer is performed. • The results show that 24.6 % efficiency can be achieved with 1 µm thick BDA. In the midst of the growing emphasis on renewable energy sources, there is an urgent requirement for materials that are devoid of lead and non-toxic, aligning with the demands of the 21st century. In this regard, the perovskite solar cells present themselves as a compelling option, offering cost-effectiveness and non-toxic nature. Nevertheless, these 3D perovskite materials encounter stability challenges. To mitigate these issues, 2D DJ (Dion Jacobson) perovskite material-based solar cells are increasingly utilized in contemporary applications. In this work, (BDA)(MA) n−1 Pb n I 3n+1 -based 2D DJ perovskite solar cells (BDPSC) are investigated. Further, it is crucial to use proper contact with BDPSC in order to eliminate the pinhole effect. Therefore, in this study, MXene contacts have been employed with BDPSC to combine the benefits of both, resulting in enhanced stability, superior charge transport, and tunable energy levels without pinhole effects. Further, the bandgap of the BDA active layer is adjusted by varying the number of inorganic layers (n) from 1 to 6 within the (BDA)(MA) n−1 Pb n I 3n+1. Firstly, the thickness of the BDA active layer along with different MXene are varied for all the possible compositions of the (BDA)(MA) n−1 Pb n I 3n+1. The result shows that the optimized thickness for the BDA layer is 1 µm, and the work function value of the left/right contact MXene is 3.56/5.65 eV. Additionally, this work also investigates the influence of grading on the PV performance of BDPSC. The result shows that the reported BDPSC can deliver a maximum open circuit voltage (V OC) is 1.18 V, short circuit current density (J SC) is 24.58 mA/cm2, Fill Factor (FF) is 84.96 % and efficiency is 24.58 %. [ABSTRACT FROM AUTHOR]