The electronic and optical properties in InAs and GaSb bulk materials: a first-principles approach

In this work, we investigated the electronic and optical properties of traditional semiconductor materials, InAs and GaSb. By constructing crystal structures for InAs and GaSb, we performed calculations using the first-principles Density Functional Theory (DFT) with the HSE+SOC method. In contrast to the results obtained using the traditional PBE algorithm, which yielded a negative or zero bandgap for InAs, our calculations provided theoretical support and accurately determined the bandgap values of 0.3658 eV for InAs and 0.772 eV for GaSb. These results align well with the experimentally reported bandgap values for the bulk materials. Furthermore, by strictly adhering to the validity conditions of DFT, we obtained accurate optical properties that are consistent with experimental results. Based on the optical characteristics of InAs and GaSb semiconductor materials, it was demonstrated that have a high performance for absorbing light. These findings provide a possibility for using DFT calculations in the development of second-generation InAs/GaSb superlattice infrared detectors.