Theoretical studies of optoelectronic properties of AlP1-xBix ternaries: Promising light sources for fiber optic communications

The aim of this paper is to investigate the optoelectronic properties of the new ternary alloys AlP1-xBix at different concentrations of Bismuth x (0 <= x <= 1), using super cell 16 atoms special quasi-random structures within the full-potential linearized augmented plane wave method (FP-LAPW) employing Wien2k based on the density functional theory. The generalized gradient approach of Perdew et al. (GGA-PBEsol) was used to study the structural properties. The electronic and optical properties were predicted using the local density (LDA) and Tran-Blaha-modified Becke-Johnson (TB-mBJ) approaches. The lattice parameters (a), bulk modulus (B) and band gap energy (E-g) are calculated and analyzed for ternary alloys and their binaries. It is found that the variation of the lattice constant a(x) exhibits a small bowing parameter equal to ( - 0.1366 angstrom) according to Vigard's law. Band structure analysis shows that AlP1-xBix ternaries have direct band gaps for concentrations x (0 <= x <= 1). The (TB-mBJ) results show that the band gap values of AlP1-xBix vary from 2.322 eV to 0.426 eV which corresponds to wavelengths from 0.534 mu m to 2.910 mu m. Furthermore, we investigated in detail the optical properties of AlP1-xBix ternaries. We can point out that this work represents the first theoretical study on these ternaries. The calculation confirms that the AlP1-xBix ternary alloys are promising candidate for optoelectronics, and in particular for light sources for fiber-optic communications.

Automated summary

This paper investigates the optoelectronic properties of the new ternary alloys AlP1-xBix at different concentrations of Bismuth x (0 <= x <= 1). The results show that the alloys have promising structural and optical properties, making them suitable for light sources in fiber-optic communications.