A comprehensive DFT and SCAPS simulation study of the structural, electronic, elastic, optical, thermoelectric, and photovoltaic properties of the double perovskite Cs2PbSnBr6
DOI:
https://doi.org/10.31349/RevMexFis.72.031001Keywords:
Double perovskite; DFT; SCAPS-1D; Cs2PbSnBr6; photovoltaic properties; thermoelectric propertiesAbstract
This study presents a comprehensive investigation of the double perovskite Cs2PbSnBr6 using first-principles Density Functional Theory (DFT) calculations and SCAPS-1D device simulations to explore its structural, electronic, elastic, optical, thermoelectric, and photovoltaic properties. The structural analysis confirms the cubic phase (space group Fm-3m) with excellent mechanical stability, as evidenced by elastic constants and bulk modulus (18.88 GPa). Electronic band structure calculations, performed using TB-mBJ + SOC, reveal a direct bandgap of 1.63 eV. High optical responsiveness is observed in the material, possessing large absorption coefficients (∼ 105 cm−1 ) in the visible and UV range and low reflectivity. Thermoelectric analysis indicates promising performance, with a high Seebeck coefficient and power factor (∼ 1012 a.u.). SCAPS-1D simulations demonstrate outstanding photovoltaic performance, achieving a power conversion efficiency (PCE) of up to 31.8% under optimized conditions, with a high open-circuit voltage (Voc ∼ 1.61 V) and fill factor (FF ∼ 86.7%).
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