Calculation-tunable electronic and optical properties of an InS/GaTe heterojunction based on first principles

Abstract

In this paper, the geometric configuration, electronic properties, and optical characteristics of an InS/GaTe heterojunction have been computed using the foundational principles of density functional theory. The analysis indicates that when the interlayer distance is 3.88 Å, the binding energy is the most negative, indicating that the structure is the most stable. The bandgap of the two monolayers is larger than that of the heterojunction, which makes the photogenerated electrons of the heterojunction more easily excited. The InS/GaTe heterojunction is a type-II heterojunction that enhances the efficient dissociation of electron–hole pairs. In addition, the InS/GaTe heterojunction demonstrates strong absorption of ultraviolet light, rendering it suitable for applications in ultraviolet detectors and related fields. Furthermore, the bandgap electron transfer direction of the InS/GaTe heterojunction can be controlled by applying electrical force and mechanical pressure. The optical absorption coefficient of the InS/GaTe heterojunction can be adjusted to modify its optical properties. Finally, the possible future applications of the InS/GaTe heterojunction are discussed.