Polarization Modulation on Charge Transfer and Band Structures of GaN/MoS2 Polar Heterojunctions

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 effect of GaN on interfacial charge transfer electronic properties GaN/MoS2 by first-principles calculations. From binding energy, N-polarity show stronger structural stability than Ga-polarity counterparts. Both type-II energy band alignments, but opposite directions both built-in electric field transfer. In addition, their heterostructure types effectively modulated applying in-plane biaxial strains heterojunctions, which undergo transitions from type II I. a result, it provides feasible solution for design integrated applications hybrid 3D/2D in advanced electronics optoelectronics.