First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI₃ (X = Li/Na): DFT insight

Abstract

were 2.474 and 2.556 eV, respectively. These band gaps are suitable for solar energy harvesting due to their broad optical absorption ranging from infrared to visible light. The partial density of states and the total density of states were determined to investigate the contribution of individual atoms. Consequently, this study can guide researchers focusing on the experimental synthesis of these materials at the laboratory scale for in-depth exploration, particularly in applications such as photovoltaics and various optoelectronic devices.

Topics & Concepts