Stacking-Dependent Electronic Properties in GaSe/GaTe Heterobilayers: A First-Principles Study

Abstract

In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B, and AB--we show that interlayer atomic registry affects orbital hybridization and interfacial interactions, leading to distinct electronic structures and stabilities. Projected density of states analyses reveal valence and conduction band edges arise from orbitals localized in different layers, confirming a type-II band alignment that facilitates spatial charge separation. Orbital contributions and spectral features vary with stacking, reflecting how interlayer coupling modulates hybridization and electronic behavior. This study provides atomic-level insights for designing and optimizing layered heterostructures in nanoelectronic devices.