How the Structural, Electronic and Optical Properties of New Dilute Bismide AlP1–xBix Alloys Change with Bi Composition: Ab-Initio Investigation
摘要
The density functional theory framework was employed in this research work to compute and describe the structural, electronic and optical properties of dilute bismide AlP1–xBix alloys. The Wien2k code with the local density approximation was used for these computations. Furthermore, the modified Becke-Johnson exchange and correlation potentials were used to obtain an accurate band structure profile for AlP1–xBix ternary alloy. Using Vegard’s law, we discover that a minor bending parameter (–0.19 Å) is revealed by the fluctuation of the lattice parameters vs. the composition x of Bi reveals a small bowing. However, these findings reveal a strong band gap decrease (0.240 eV/%Bi) with the increase in Bi content accompanied by an augmentation in the spin-orbit splitting energy Δso (0.156 eV/%Bi for x from 0 to 0.03125). Moreover, the band structure analysis proves that crossover points of (Γ–X) indirect to (Γ– Γ) direct gap energies occur at x = 0.