Direct calculations on the band offsets of large-lattice-mismatched and heterovalent Si and III-V semiconductors

Band offset in semiconductors is a fundamental physical quantity that determines the performance of optoelectronic devices. However, the current method of calculating band offset is difficult to apply directly to the large-lattice-mismatched and heterovalent semiconductors because of the existing electric field and large strain at the interfaces. Here, we proposed a modified method to calculate band offsets for such systems, in which the core energy level shifts caused by heterovalent effects and lattice mismatch are estimated by interface reconstruction and the insertion of unidirectional strain structures as transitions, respectively. Taking the Si and III-V systems as examples, the results have the same accuracy as what is a widely used method for small-lattice-mismatched systems, and are much closer to the experimental values for the large-lattice-mismatched and heterovalent systems. Furthermore, by systematically studying the heterojunctions of Si and III-V semiconductors along different directions, it is found that the band offsets of Si/InAs and Si/InSb systems in [100], [110] and [111] directions belong to the type I, and could be beneficial for silicon-based luminescence performance. Our study offers a more reliable and direct method for calculating band offsets of large-lattice-mismatched and heterovalent semiconductors, and could provide theoretical support for the design of the high-performance silicon-based light sources.