Perovskite solar cells are increasing attention due to their unique characteristics in the field of photovoltaic technology. Lead-based perovskite solar cells are particularly notable for their high efficiency. However, their commercial production is limited because of the use of lead-based absorbers. As a result, research has shifted towards exploring lead-free alternatives in the realm of perovskite materials. This study utilizes SCAPS-1D simulation software to optimize the performance of a lead-free flexible solar cell. Lead (Pb), a group 14 element, is proposed to be replaced by bismuth (Bi), a group 15 element. We investigate how the selection of configurations for the Electron Transport Layer (ETL), Hole Transport Layer (HTL), and absorber layer impacts solar cell performance. This study represents a comprehensive examination of this material. The device optimization involves using a fluorine-doped tin oxide (FTO) substrate, cadmium sulfide (CdS), tungsten disulfide (WS2), 2 ), titanium dioxide (TiO2), 2 ), and fullerene (C60) 60 ) as ETL components, methyl ammonium bismuth iodide (CH3NH3BiI3) 3 NH 3 BiI 3 ) as the absorber, molybdenum disulfide (MoS2) 2 ) as the HTL, and platinum (Pt) as the electrode. In addition to optimizing ETL and HTL configurations, this study explores the effects of various factors such as absorber, ETL, and HTL thickness, shunt and series resistance, temperature variations, Mott-Schottky behavior, capacitance, recombination, generation rates, J-V characteristics, and quantum energy. The results show that the solar cell configuration using FTO/CdS/CH3NH3BiI3/MoS2/Pt 3 NH 3 BiI 3 /MoS 2 /Pt achieves an efficiency of 26.60 %, a current density (JSC) SC ) of 32.02 mA/cm2 , 2 , an open circuit voltage (VOC) OC ) of 0.974 V, and a fill factor (FF) of 85.24 %. This represents a significant improvement compared to previous research. This detailed simulation analysis enables researchers to develop cost-effective and highly efficient perovskite solar cells (PSCs), driving advancements in solar technology.

This paper is the first to look at the structural, electronic, mechanical, optical, and thermodynamic properties of the ANiX (A=Sc, Ti, Y, Zr, Hf; X=Bi, Sn) half-Heusler (HH) using DFT based first principles method. The lattice parameters that we have calculated are very similar to those obtained in prior investigations with theoretical and experimental data. The positive phonon dispersion curve confirm the dynamical stability of ANiX (A=Sc, Ti, Y, Zr, Hf; X=Bi, Sn). The electronic band structure and DOS confirmed that the studied materials ANiX (A=Sc, Ti, Y, Zr, Hf; X=Bi, Sn) are direct band gap semiconductors. The investigation also determined significant constants, including dielectric function, absorption, conductivity, reflectivity, refractive index, and loss function. These optical observations unveiled our compounds potential utilization in various electronic and optoelectronic device applications. The elastic constants were used to fulfill the Born criteria, confirming the mechanical stability and ductility of the solids ANiX (A=Sc, Ti, Y, Zr, Hf; X=Bi, Sn). The calculated elastic modulus revealed that our studied compounds are elastically anisotropic. Moreover, ANiX (A=Sc, Ti, Y, Zr, Hf; X=Bi, Sn) has a very low minimum thermal conductivity (K-min), and a low Debye temperature (theta(D)), which indicating their appropriateness for utilization in thermal barrier coating (TBC) applications. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) are determined by calculations derived from the phonon density of states.

Perovskite solar cells are increasingly acknowledged for their unique characteristics in the realm of photovoltaic technology. This study focuses on simulating the impact of methylammonium lead chloride-based perovskites, specifically the CH3NH3PbCl3 layer, as the absorber in perovskite solar cells (PSCs) using the SCAPS-1D simulator. Our research delves into how the performance of these solar cells is affected by the choice of Electron Transport Layer (ETL) and Hole Transport Layer (HTL) configurations, in addition to the absorber layer. This investigation marks the first comprehensive exploration of this material. The optimization of device design involves employing ZnO, SnO2, IGZO, and CdS as ETLs, CuO as the HTL, Ni, and Au as the back and front contact. The performance of these device architectures is significantly influenced by factors such as defect density, absorber layer thickness, ETL thickness, and the combination of different ETLs and CuO HTLs. The power conversion efficiencies (PCEs) of devices optimized with ZnO, SnO2, IGZO, and CdS are found to be 16.10%, 16.06%, 16.05%, and 14.41%, respectively. Furthermore, this study elucidates the impact of absorber and HTL thickness on key photovoltaic parameters such as VOC, JSC, FF, and PCE. Also, we have discussed the VBO, CBO for different ETLs. Additionally, we examine the effects of series resistance, shunt resistance, operating temperature, quantum efficiency (QE), capacitance-voltage characteristics, generation and recombination rates, and current density-voltage (J-V), and impedance analysis behavior on achieving the highest efficiency of the device. Through this extensive simulation study, researchers are equipped to develop cost-effective and highly efficient PSCs, thereby advancing solar technology.

Perovskite solar cells are increasing attention due to their unique characteristics in the field of photovoltaic technology. Lead-based perovskite solar cells are particularly notable for their high efficiency. However, their commercial production is limited because of the use of lead-based absorbers. As a result, research has shifted towards exploring lead-free alternatives in the realm of perovskite materials. This study utilizes SCAPS-1D simulation software to optimize the performance of a lead-free flexible solar cell. Lead (Pb), a group 14 element, is proposed to be replaced by bismuth (Bi), a group 15 element. We investigate how the selection of configurations for the Electron Transport Layer (ETL), Hole Transport Layer (HTL), and absorber layer impacts solar cell performance. This study represents a comprehensive examination of this material. The device optimization involves using a fluorine-doped tin oxide (FTO) substrate, cadmium sulfide (CdS), tungsten disulfide (WS2), titanium dioxide (TiO2), and fullerene (C60) as ETL components, methyl ammonium bismuth iodide (CH3NH3BiI3) as the absorber, molybdenum disulfide (MoS2) as the HTL, and platinum (Pt) as the electrode. In addition to optimizing ETL and HTL configurations, this study explores the effects of various factors such as absorber, ETL, and HTL thickness, shunt and series resistance, temperature variations, Mott-Schottky behavior, capacitance, recombination, generation rates, J-V characteristics, and quantum energy. The results show that the solar cell configuration using FTO/CdS/CH3NH3BiI3/MoS2/Pt achieves an efficiency of 26.60 %, a current density (JSC) of 32.02 mA/cm2, an open circuit voltage (VOC) of 0.974 V, and a fill factor (FF) of 85.24 %. This represents a significant improvement compared to previous research. This detailed simulation analysis enables researchers to develop cost-effective and highly efficient perovskite solar cells (PSCs), driving advancements in solar technology.

In recent years, there has been significant research interest in lead-free double perovskite materials owing to their environmentally friendly characteristics. In this study, we investigate the double perovskite material Dy2NiMnO6 (DNMO) as an absorber layer within the proposed structure (ITO/WS2, C60, PCBM/DNMO/CFTS/Au). The structure was analyzed in detail using SCAPS-1D (solar cell capacitance simulator). Our research aims to elucidate how the performance of solar cells is influenced by the selection of appropriate electron transport layer (ETL) and HTL configurations in conjunction with the absorber layer. Device optimization involves testing WS2, C-60, and PCBM as ETL materials, CFTS as HTL, and Au as the back contact. In addition to selecting suitable ETL and HTL materials, various factors such as the absorber, ETL, and HTL thickness, shunt and series resistance, temperature, Mott-Schottky behavior, capacitance, recombination, generation rates, J-V characteristics, and quantum efficiency were investigated. Following thorough exploration, the ITO/WS2/DNMO/CFTS/Au structure exhibited the highest performance among the ETLs, with a power conversion efficiency (PCE) of 26.72%, a V(oc )of 0.7412 V, and a J(sc) of 44.6795 mA cm(-2). In this study, we present the highest reported efficiency with a detailed investigation of the Dy2NiMnO6 material. This comprehensive simulation analysis offers insights into the development of cost-effective and highly efficient perovskite solar cells (PSCs), thereby driving advancements in solar technology.

Perovskite solar cells are increasingly acknowledged for their unique characteristics. This study focuses on simulating the impact of methylammonium lead bromide-based perovskites, as the absorber in perovskite solar cells using the SCAPS-1D simulator. The research delves into how the performance of these solar cells is affected by the choice of Electron Transport Layers (TiO2, PCBM, SnO2, and ZnO) and Hole Transport Layer (Cu2O) with Ni and Al as the back and front contact. This investigation marks the first comprehensive exploration of CH3NH3PbBr3. The performance of these device architectures is significantly influenced by factors such as defect density, absorber thickness, ETL thickness, and the combination of different ETLs. The power conversion efficiencies of devices optimized with TiO2, PCBM, SnO2, and ZnO are found to be 15.46%, 15.33%, 15.01%, and 14.99%, respectively. Furthermore, this study elucidates the impact of absorber and HTL thickness. Also, they have discussed the VBO, CBO for different ETLs. Additionally, the effects of series resistance, shunt resistance are examined, operating temperature, quantum efficiency (QE), capacitance-voltage characteristics, generation and recombination rates, current density-voltage (J-V), and impedance analysis of the devices. Through this extensive simulation study, researchers are equipped to develop cost-effective and highly efficient PSCs, thereby advancing solar technology.

Potassium germanium chloride (KGeCl3) has emerged as a promising contender for use as an absorber material for lead-free perovskite solar cells (PSCs), offering significant potential in this domain. In this study, we conducted a density functional theory (DFT) investigation to analyze and assess the structural, electronic, thermomechanical, and optical characteristics of the cubic KGeCl3 absorber. The positive phonon dispersion curve confirmed the dynamical stability of KGeCl3. The elastic constant satisfied the Born criteria, validating the mechanical stability and ductility of solid KGeCl3. The electronic band structure and density of states (DOS) confirmed that the KGeCl3 material is a semiconductor with a direct band gap of 0.754 eV (GGA) and 0.803 eV (mGGA-RSCAN). The study identified key optical parameters, including absorption, conductivity, reflectivity, dielectric function, refractive index, and loss function, revealing the potential suitability of KGeCl3 for solar applications. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) are computed based on the phonon density of states. Additionally, we investigated twenty-four configurations comprising different combinations of electron transport layers (ETLs) and hole transport layers (HTLs) in SCAPS-1D software. For this purpose, ETLs such as Ws2, ZnSe, PCBM, and C60 and HTLs such as CBTS, CdTe, CFTS, Cu2O, P3HT, and PEDOT:PSS are employed. The highlighted structure, ITO/CBTS/KGeCl3/Ws2/Ni, demonstrates remarkable performance with an efficiency of 22.01%, a Voc of 0.6799 V, a Jsc of 41.439 mA cm-2, and a FF of 78.12%. To analyze photovoltaic (PV) performance, we chose the top four solar cell (SC) configurations. Moreover, a comprehensive examination was conducted to assess the impact of various factors, including the thickness of different layers, capacitance, Mott-Schottky behavior, series and shunt resistance, temperature, and generation-recombination rates, as well as J-V (current-voltage density) and quantum efficiency (QE) characteristics.