Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX3 (Cl, Br, I) halide perovskite materials

Abstract

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX₃ (where X is chlorine, bromine, and iodine) materials were extensively studied via first-principle density functional theory (DFT). The study reveals the half-metallic nature of the currently studied materials. For the mechanical stability of RbVX₃ compounds, all three independent elastic coefficients (C_ij) were determined, from which it was concluded that these materials are mechanically stable. Moreover, from the Poison and Pugh's ratios, it was found that the RbVCl₃ and RbVBr₃ materials have ductile nature, while RbVI₃ has brittle nature upon the applied stress.