Ab initio investigation of structural, electronic, magnetic, elastic, and optical properties of Cs-based chloro-perovskites CsXCl3 (X = Be and Rh)

Abstract

Chloro-perovskites having attractive properties, especially lead-containing chloro-perovskites, have potential application in the electrical and electronic industry. However, the toxic nature of lead puts a constraint on its practical applications. In the present study, lead is replaced by Rh and Be in Cs-based chloro-perovskites. The mechanical, optical, electronic, structural, and magnetic properties of the compounds CsRhCl3 and CsBeCl3 are studied by using the full-potential linearized augmented plane wave method. The band structure study indicates that CsRhCl3 is half-metallic while CsBeCl3 has a semiconducting nature with an indirect bandgap of 2.27 eV. The elastic constant calculated through the IRelast package verified the ionic nature and highly anisotropic and ductile behavior of both compounds. The determined magnetic moment values show the paramagnetic nature of both materials. The investigated optical properties clarify the transmitting nature in the energy range of 0–14.5 eV and the reflecting nature in the range of 14.5–25.5 eV. The compounds are optical conductors in the ultraviolet region.