Abstract
As important third-generation semiconductors, wurtzite III nitrides have strong spontaneous and piezoelectric polarization effects. They can be used to construct multifunctional polar heterojunctions or quantum structures with other emerging two-dimensional (2D) semiconductors. Here, we investigate the polarization effect of GaN on the interfacial charge transfer and electronic properties of GaN/MoS2 polar heterojunctions by first-principles calculations. From the binding energy, the N-polarity GaN/MoS2 heterojunctions show stronger structural stability than the Ga-polarity counterparts. Both the Ga-polarity and N-polarity GaN/MoS2 polar heterojunctions have type-II energy band alignments, but with opposite directions of both the built-in electric field and interfacial charge transfer. In addition, their heterostructure types can be effectively modulated by applying in-plane biaxial strains on GaN/MoS2 polar heterojunctions, which can undergo energy band transitions from type II to type I. As a result, it provides a feasible solution for the structural design and integrated applications of hybrid 3D/2D polar heterojunctions in advanced electronics and optoelectronics.
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