First-principles exploration of the electronic versatility of the GeH/SiSb heterostructure through stacking and electric fields

Abstract

Designing heterostructures is crucial for developing advanced materials with tailored properties for specific applications. In this study, we explored the intrinsic properties, stability, and tunability of the GeH/SiSb heterostructure through various stacking patterns and the application of electric fields. Our findings confirm that combining GeH and SiSb monolayers creates a stable heterostructure, as evidenced by phononic spectrum analysis, AIMD simulations, and mechanical property evaluations. Depending on the stacking patterns, the heterostructure exhibits either type-I or type-II band alignments. Additionally, the application of electric fields effectively modulates the band gap, facilitates transitions between type-I and type-II alignments, and transforms the band gap from indirect to direct. These findings underscore the versatility of the GeH/SiSb heterostructure for next-generation optoelectronic devices, offering precise electronic property control to enhance device performance.