Theoretical profiling of chloroperovskite compounds GaXCl3 (X = Ba, Sr) using density functional theory

Abstract

This study employs the TB-mBJ exchange potential within the WIEN2k code and DFT to comprehensively analyze GaXCl3 compounds (X = Sr, Ba). The investigation includes verifying perovskite structure and determining structural, elastic, electronic, and optical properties. Upon optimization with the Birch Murnaghan equation of state, GaScCl3 and GaBaCl3 exhibit a cubic crystal structure with lattice constants of 5.675 Å and 5.978 Å, respectively. The contribution of elemental states to valence and conduction bands is assessed using TDOS and PDOS features. GaSrCl3 and GaBaCl3 display indirect band gaps of 3.260 eV and 4.365 eV, respectively. Mechanical properties are explored with IRelast software. Optical features, including dielectric function, optical conductivity, reflectivity, refractive index, absorption coefficient, and energy loss function, show significant dependence on electromagnetic field energy. GaSrCl3 and GaBaCl3 exhibit static field refractive index values of 2 and 1.5, with maximum refractive indices of 2.4 at 3.7 eV and 2.2 at 7 eV, respectively. Both compounds record a maximum optical conductivity of 5000 S/cm in the upper-UV region, while reflectivity remains below 30 % in the energy range of 0–12 eV. The study suggests potential applications for these compounds in UV light emitters, sensors, photodetectors, and thermal producers.