Ab initio calculation of the structural, electronic, thermal, optical properties of BAs, BP, BN and BBi coumpounds : optoelectronic application

Abstract

Ab initio calculations were carried out on the structural, electronic, and thermal and optical properties of the binary compounds BP ,BAs,BN and BP in the different phases zinc blende (B3), NaCl (B1), CsCl (B2), NiAs (B8) and wirtzite (B4).We used the augmented linearized plane wave method (FP-LAPW) based on the functional theory of density (DFT). The exchange-correlation potential (XC) was processed through the generalized gradient approximation developed by Wu-Cohen (WC-GGA) to optimize the appropriate structural parameters. Moreover, the modified Becke-Johnson (mBJ) method is applied to determine the electronic band structure of BP, BAs, BN and BBi semiconductors. The thermal effects on certain macroscopic properties of binary compounds and alloys have been studied using the quasi-harmonic model of Debye, in which the phononic effects are considered. The dielectric function, refractive index, absorption coefficient and reflectivity has studied of optical properties. The results assert that the zinc blende structure is the stable phase with an indirect band gap.