Lead-free Cs2BiAgI6 has garnered a lot of research interest recently due to its suitability as a potential absorber layer in the solar cell (SC) architecture owing to its low cost, good stability, and high efficiency. The main highlight of this research work includes the photovoltaic (PV) performance enhancement of Cs2BiAgI6 double perovskite solar cells (PSCs) by optimizing the optoelectronic parameters of the absorber, electron transport layer (ETL), hole transport layer (HTL), and various interface layers. Solar Cell Capacitance Simulator One dimension (SCAPS-1D) numerical simulation was used to optimize the performance of Cs2BiAgI6 absorber-based SCs consisting of copper barium thiostannate (CBTS) as the HTL and TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 as ETLs. The role of the non-lead cesium-based halide perovskite absorber layer in the improvement of the SC performance was systematically investigated through a variation in the thickness, doping density, and defect density of the absorber layer, ETL, and HTL. The performance of the investigated device architectures is largely dependent on the thickness of the absorber layer, acceptor density, defect density, and the combination of different ETLs and HTLs. We found that TiO2, PCBM, ZnO, IGZO, SnO2, and WS2 ETL-based optimized devices recorded a power conversion efficiency (PCE) of 23.14, 23.71, 23.69, 22.97, 23.61, and 21.72%, respectively. Furthermore, the effect of series and shunt resistances, temperature, capacitance, and Mott–Schottky for the six optimized devices was estimated along with the computation of the corresponding generation and recombination rates, current density–voltage (J–V), and quantum efficiency (QE) characteristics. The PV parameters obtained from this comprehensive analysis are finally compared with the earlier published theoretical and experimental reports on Cs2BiAgI6 absorber-based SCs.
Cesium tin chloride (CsSnCl3) is a potential and competitive absorber material for lead-free perovskite solar cells (PSCs). The full potential of CsSnCl3 not yet been realized owing to the possible challenges of defect-free device fabrication, non-optimized alignment of the electron transport layer (ETL), hole transport layer (HTL), and the favorable device configuration. In this work, we proposed several CsSnCl3-based solar cell (SC) configurations using one dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs like indium–gallium–zinc–oxide (IGZO), tin-dioxide (SnO2), tungsten disulfide (WS2), ceric dioxide (CeO2), titanium dioxide (TiO2), zinc oxide (ZnO), C60, PCBM, and HTLs of cuprous oxide (Cu2O), cupric oxide (CuO), nickel oxide (NiO), vanadium oxide (V2O5), copper iodide (CuI), CuSCN, CuSbS2, Spiro MeOTAD, CBTS, CFTS, P3HT, PEDOT:PSS. Simulation results revealed that ZnO, TiO2, IGZO, WS2, PCBM, and C60 ETLs-based halide perovskites with ITO/ETLs/CsSnCl3/CBTS/Au heterostructure exhibited outstanding photoconversion efficiency retaining nearest photovoltaic parameters values among 96 different configurations. Further, for the six best-performing configurations, the effect of the CsSnCl3 absorber and ETL thickness, series and shunt resistance, working temperature, impact of capacitance, Mott–Schottky, generation and recombination rate, current–voltage properties, and quantum efficiency on performance were assessed. We found that ETLs like TiO2, ZnO, and IGZO, with CBTS HTL can act as outstanding materials for the fabrication of CsSnCl3-based high efficiency (η ≥ 22%) heterojunction SCs with ITO/ETL/CsSnCl3/CBTS/Au structure. The simulation results obtained by the SCAPS-1D for the best six CsSnCl3-perovskites SC configurations were compared by the wxAMPS (widget provided analysis of microelectronic and photonic structures) tool for further validation. Furthermore, the structural, optical and electronic properties along with electron charge density, and Fermi surface of the CsSnCl3 perovskite absorber layer were computed and analyzed using first-principle calculations based on density functional theory. Thus, this in-depth simulation paves a constructive research avenue to fabricate cost-effective, high-efficiency, and lead-free CsSnCl3 perovskite-based high-performance SCs for a lead-free green and pollution-free environment.
In this study, we investigated the potential of CsPbI3 as an absorber material for use in perovskite solar cells (PSCs). To optimize the device, we used TiO2 as the electron...
The power conversion efficiency (PCE) of cesium lead halide (CsPbX3, X = l, Br, and Cl)-based all-inorganic perovskite solar cells (PSCs) is still struggling to compete with conventional organic–inorganic halide perovskites. A combined material and device-related analysis is much needed to understand the working principle to explore the efficiency potential of CsPbX3-based PSCs. Therefore, here, density functional theory (DFT) and SCAPS-1D-based studies were reported to evaluate the photovoltaic (PV) performance of CsPbBr3-based PSCs. DFT is first applied to assess and extract structural and optoelectronic properties (band structure, density of states, Fermi surface, and absorption coefficient) of the considered absorber layer. The calculated electronic band gap (E g) of the CsPbBr3 absorber was 1.793 eV, which matched well with the earlier computed theoretical value. Additionally, the Pb 6p orbital contributed largely to the calculated density of states (DOS), and the electronic charge density map showed that the Pb atom acquired the majority of charges. In order to examine the optical response of CsPbBr3, optical characteristics were computed and correlated with electronic properties for its probable photovoltaic applications. Fermi surface computation showed multiband characters. Furthermore, to look for a suitable combination of the charge transport layer, a total of nine HTLs (Cu2O, CuSCN, P3HT, PEDOT:PSS, Spiro-MeOTAD, CuI, V2O5, CBTS, and CFTS) and six ETLs (TiO2, PCBM, ZnO, C60, IGZO, and WS2) are used considering the experimental E g (2.3 eV). The best power conversion efficiency (PCE) of 13.86% is reported for TiO2 and CFTS in combination with the CsPbBr3 absorber. The effects of operating temperature, series and shunt resistances, Mott–Schottky, capacitance, generation and recombination rates, quantum efficiency, and current–voltage density were also examined. The resulting PV properties were also compared with previously published data. Results reported in this study will pave the way for the development of high-efficiency all-inorganic CsPbBr3-based solar cells in the future.
Of late, inorganic perovskite material, especially the lead-free CsGeBr3, has gained considerable interest in the green photovoltaic industry due to its outstanding optoelectronic, thermal, and elastic properties. In this work, we systematically investigated the strain-driven optical, electronic, and mechanical properties of CsGeBr3 through the first-principles density functional theory. The unstrained planar CsGeBr3 compound demonstrates a direct bandgap of 0.92 eV at its R-point. However, by incorporating external biaxial tensile (compressive) strain the bandgap lowering (increasing) can be tuned to this perovskite. Moreover, due to the increase of tensile (compressive) strain, a red-shift (blue-shift) behavior of the absorption-coefficient and dielectric function is found in the photon energy spectrum. Strain-induced mechanical properties also reveal that CsGeBr3 perovskites are mechanically stable and highly ductile material and can be made suitable for photovoltaic applications. The strain-dependent optoelectronic and mechanical behaviors of CsGeBr3 explored here would be beneficial for its future applications in optoelectronics and photovoltaic cells design.
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