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

TL;DR

This study uses first-principles calculations to explore how different stacking configurations in GaSe/GaTe heterobilayers influence their electronic properties, revealing stacking-dependent orbital hybridization and type-II band alignment.

Contribution

It provides detailed atomic-level insights into how stacking variations affect electronic structures and stability in GaSe/GaTe heterobilayers, aiding design of nanoelectronic devices.

Findings

Stacking configuration significantly alters electronic structure.

Type-II band alignment facilitates charge separation.

Orbital hybridization varies with stacking arrangement.

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.