Rationally designed CuSb1-xBixS2 as a promising photovoltaic material: Theoretical and experimental study

Abstract

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 ab initio calculations and thermodynamic modeling 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. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.