An Ab Initio Calculation for Electronic and Optical Properties of InPxSb1−x Alloy Across the Whole Component
摘要
First-principles calculations have been carried out to study the electronic and optical properties of InPxSb1−x. Our finding shows that the bandgap energy of InPxSb1−x first goes down and then goes up quickly. The bandgap narrowing in the P component range of 0–0.05 is a result of the downward shift of the CBM, which is due to the coupling interaction between the In-5s and P-3s states. For the bandgap enlargement of InPxSb1−x, it is primarily on account of the downward shift of the VBM and the upward shift of the CBM at the G point. In order to represent the bandgap energy, the fusion-repelling model has been adopted, and a satisfactory result was attained. If the standard bowing equation is utilized, the bowing parameter of 1.31 eV is gained. In addition, increasing the P component can reduce the static dielectric constant.