Md. Nurullah

DFT-based screening of Cu2ZnSn(Se1-xSx)4 semiconductors for gas adsorption and photocatalytic applications in cement-industry pollutants

In this study, Cu 2 ZnSn(Se 1-x S x ) 4 (CZTSSe) semiconductors are investigated as a composition-dependent first-principles screening platform for pollutant adsorption and photocatalytic-related electronic properties relevant to cement-industry emissions. Density functional theo...