Theoretical investigation of mechanical, optoelectronic and thermoelectric properties of BiGaO3 and BiInO3 compounds

Abstract

The cubic BiGaO3 and BiInO3 perovskite oxides have been investigated for their structural stability, mechanical and opto-electronic properties by employing the density functional theory. The exchange-correlation effects have been modeled with Perdew–Burke–Ernzerhof generalized gradient approximation, while the improved evaluation of electronic properties has been achieved by using the Tran–Blaha modified form of semi-local Becke–Johnson functional. Structural properties are calculated and the thermodynamics stability of BiGaO3 and BiInO3 in the cubic perovskite structure has been established in terms of enthalpies of formation. Furthermore, elastic coefficients such as Cij, bulk modules B, anisotropy factor, shear modulus G, Young’s modulus Y, Poisson’s ratio ν, and B/G ratio are predicted. Band structure calculations reveal that investigated compounds have an indirect band gap between the occupied O 2p and unoccupied Bi 6p orbitals. The optical response of BiGaO3 and BiInO3 are also inspected by computing the complex dielectric function, refractive index, absorption coefficient, extinction coefficient, reflectivity and optical conductivity for radiation with energy up to 16eV. The important thermoelectric properties of the compounds are described in terms of thermal conductivity, electrical conductivity, Seebeck coefficient and figure of merit.