First-principles calculations of the structural and optoelectronic properties of BSb1−x Asx ternary alloys in zinc blende structure

摘要: Abstract In this work, we studied the structural and optoelectronics properties of BSb1−xAsx ternary alloys in zinc blende structure. BSb1−x Asx’s were calculated by employing full-potential linearized augmented plane wave (FP-LAPW) formalism based on density functional theory (DFT). 16-atoms special quasi-random structures (SQS) are used to describe disordered alloys. The local approximation (LDA) both generalized gradient (GGA) Wu Cohen (GGA-WC) Perdue et al. (GGA-PBEsol) have been calculate properties. obtained parameters compared available data reported literature. Our calculations show that result lattice parameter with approach is better than (LDA), (GGA-WC). It found variation constant a(x) exhibits a small bowing according Vigard’s law. optoelectronic computed using (GGA-WC), (TB-mBJ) approximations. band gaps value gap for BAs good agreement experimental while BSb disagreement has observed between our value. Electronic structure shows an indirect gap, all arsenic concentrations (0 ≤ x ≤ 1). We incorporation As into leads reduction increase Eg(x). addition, parts dielectric function, absorption coefficient, conductivity optic, reflectivity, loss refractive index extinction coefficient discussed.