Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI₃ Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

Abstract

CsSnI 3 is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI 3 has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI 3 perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI 3 is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI 3 -based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS 2 , CeO 2 , TiO 2 , ZnO, PCBM, and C 60 . Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI 3 /CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott−Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J−V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI 3 absorber with suitable ETLs including ZnO, IGZO, WS 2 , PCBM, CeO 2 , and C 60 ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI 3 PSCs.

High-Efficiency Lead-Free La2NiMnO6-Based Double Perovskite Solar Cell by Incorporating Charge Transport Layers Composed of WS2, ZnO, and Cu2FeSnS4

“…The V OC s of the ITO/ZnO/ La 2 NiMnO 6 /CFTS/Se and ITO/WS 2 /La 2 NiMnO 6 /CFTS/Se structures exhibit a discernible upward trend like the previous study. 77 Figure 9 shows that PCE decreases with the increase of the series resistance. The reason could be explained as follows: (i) series resistance is a parasitic resistance that opposes the flow of current through a solar cell.…”

“…Similarly, a decrease in J SC has been found to be correlated with an optical transmission loss caused by discoloration of the encapsulated material . However, there is a slight upward trend in V OC levels that is similar to the prior study …”

“…Additionally, both structures exhibit an increasing trend with respect to R Sh . The V OC s of the ITO/ZnO/La 2 NiMnO 6 /CFTS/Se and ITO/WS 2 /La 2 NiMnO 6 /CFTS/Se structures exhibit a discernible upward trend like the previous study …”

Design Insights into La2NiMnO6-Based Perovskite Solar Cells Employing Different Charge Transport Layers: DFT and SCAPS-1D Frameworks

“…Importantly, the real part of the refractive index of a material is related to the phase velocity of electromagnetic waves. 79 The described value of the static refractive index n(0) for LNMO is 3.25 as presented in Figure 5f and it follows the fundamental equation n(0) (0) 1…”

“…Because LNMO is a ferromagnetic material, the wavelength of light affects both its permittivity and refractive index, causing divergence that lessens the magnitude of the electromagnetic signal also incident on it. Importantly, the real part of the refractive index of a material is related to the phase velocity of electromagnetic waves . The described value of the static refractive index n (0) for LNMO is 3.25 as presented in Figure f and it follows the fundamental equation n ( 0 ) = ε 1 ( 0 ) .…”