Theoretical Predictions of Structural, Electronic, and Optical Properties of Dilute Bismide AlN1-x Bi x in Zinc-Blend Structures

We report the results of first-principles calculations based on the full-potential linearized augmented plane wave (FP-LAPW + lo) method to explore the effects of alloying under the non-conventional AlN III-V compound with bismuth. We have calculated the structural and electronic properties of the binary compounds AlN and AlBi in the zinc blend structure. We have found a good agreement between our results and the experimental and theoretical results available for that binary compounds which may be a support for the results of the ternary alloys. For the AlNBi ternary alloys, we have found a rapid reduction of the energy gap by 1.31 eV/%Bi accompanied by a strong increase in the spin-orbit splitting energy (Delta(so)) with increasing Bi composition. We have also shown that the Delta(so) becomes greater than the energy gap for composition of Bi about 4.2% (Delta(so) > E (g)). This result is significant due to the possibility of suppressing Auger recombination, which is expected to improve the high temperature performance and thermal stability of light emitting devices. Finally, we have calculated the variation of the optical properties of AlNBi compounds, such as dielectric function and refractive index versus Bi composition.