Stacking-dependent and electric field-driven electronic properties and band alignment transitions in γ-GeSe/GaSSe heterostructures: a first-principles study.

In this work, we present a comprehensive investigation into the electronic properties and contact behavior of γ-GeSe/GaSSe heterostructures using first-principles calculations. Two stacking configurations, γ-GeSe/SGaSe and γ-GeSe/SeGaS, are explored, both exhibiting semiconducting behavior with type-II and type-I band alignments, respectively. Notably, our results show that the band alignment transition in these heterostructures can occur spontaneously by simply altering the stacking configuration, eliminating the need for external factors.