First-Principles Study of Biaxial Strain Effects on Schottky Barrier Modulation in Graphene/ZnSe Heterostructures

Reducing the Schottky barrier at the metal–semiconductor interface and achieving Ohmic contact is crucial for the development of high-performance Schottky field-effect transistors. This paper investigates the stability, interface interactions, interlayer charge transfer, and types of Schottky contacts in the graphene/ZnSe heterostructure structure using first-principles methods. It employs biaxial strain as a control mechanism. The results indicate that applying compressive strain increases the barrier and band gap while maintaining n-type contact; whereas tensile strain reduces the n-type barrier to negative values, inducing Ohmic contact and decreasing the band gap. The findings of this study will provide theoretical references for the design and fabrication of field-effect transistors, photodetectors, and other optoelectronic devices.