WEB Design and optimization of CuSb1-xBixS2 alloy as a promising photovoltaic material: theoretical and experimental studyThursday (24.09.2020) 10:25 - 10:40 M: Modelling and Simulation 1 Part of:
Here we report the miscibility gap of CuSb1-xBixS2 (CABS), a promising photo energy conversion material for band gap engineered solar cells, and evaluate its applicability via a combination of theoretical predictions and experimental verifications. Our density functional theory calculation found that the optimal composition of CABS using Gibbs free energy. Also, in order to examine the phase stability of alloyed CA1-xBxS (x=0.46, 0.79) phase, we demonstrated the stable regions of CA1-xBxS (x=0.46, 0.79) under various Sb and Bi chemical potential. It revealed that the CABS random alloy system has optimal band gap values in the range of 1.1–1.5 eV when synthesized at room temperature. The CABS system, synthesized by mechanochemical methods, exhibited optical band gap values in very good agreement with theoretical predictions, as well as lowered kinetic energy barriers for enhanced nucleation.