Polarization Modulation on Charge Transfer and Band Structures of GaN/MoS<sub>2</sub> Polar Heterojunctions
Feng Tian,
Delin Kong,
Peng Qiu,
Heng Liu,
Xiaoli Zhu,
Huiyun Wei,
Yimeng Song,
Hong Chen,
Xinhe Zheng,
Mingzeng Peng
Affiliations
Feng Tian
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Delin Kong
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Peng Qiu
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Heng Liu
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Xiaoli Zhu
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Huiyun Wei
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Yimeng Song
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Hong Chen
Key Laboratory for Renewable Energy, Beijing Key Laboratory for New Energy Materials and Devices, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Xinhe Zheng
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
Mingzeng Peng
Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China
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.
