Evaluating the performance of Cs2PtI6−xBrx for photovoltaic and photocatalytic applications using first-principles study and SCAPS-1D simulation

ABSTRACT: All inorganic free-lead halide double perovskites are attractive materials in solar energy harvesting applications. In this study, density functional theory calculations have been used to predict the structures, band structures, and density of states of Cs2PtI6−xBrx with (x = 0, 2, 4, and 6). The optical properties (reflectivity, refractive index, absorption, dielectric function, conductivity, and loss function) of these materials have been predicted and discussed. The band edges calculations showed that the Cs2PtI6−xBrx may be an efficient visible-light photocatalyst for water splitting and CO2 reduction. The calculated bandgap value of Cs2PtI6 exhibited a great match with the reported experimental values. It has been seen that increasing the doping content of Br− in Cs2PtI6−xBrx (x = 0,

SUBMITTER: AbdElAziz H 

PROVIDER: S-EPMC9530494 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature