Optoelectronic properties of aluminum bismuth antimony ternary alloys for optical telecommunication applications: First principles calculation

In this paper, optoelectronic properties of AlBi1-xSbx ternary alloys in zinc blende structure, in complete range (0 <= x <= 1), are theoretically evaluated from the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory. We have used both approximations, the local density approximation and the generalized gradient approximation of Wu and Cohen, to describe the ground state properties of AlBi1-xSbx. The lattice constant and bulk modulus of AlBi1-xSbx ternary alloys were evaluated and analyzed. Our obtained results indicate that with the increase of the concentration (x), the lattice constant decreases and the bulk modulus increases. In addition, we found that the lattice constant of AlBi1-xSbx a (x), follows Vegard's law. The band structures and densities of states are evaluated within generalized gradient approximation of Engel and Vosko and the modified Becke-Johnson approximation. A transition from direct to indirect band gap was found at 70.93% of Sb concentration. Furthermore, the linear optical properties were investigated and analyzed. Our results agree well with the available data in literature. Our results will be useful for finding the potential applications of AlBi1-xSbx ternary alloys.