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Chin. Phys. B, 2022, Vol. 31(6): 067101    DOI: 10.1088/1674-1056/ac43b2

Interfacial defect engineering and photocatalysis properties of hBN/MX2 (M = Mo, W, and X = S, Se heterostructures

Zhi-Hai Sun(孙志海), Jia-Xi Liu(刘佳溪), Ying Zhang(张颖), Zi-Yuan Li(李子源), Le-Yu Peng(彭乐宇), Peng-Ru Huang(黄鹏儒), Yong-Jin Zou(邹勇进), Fen Xu(徐芬), and Li-Xian Sun(孙立贤)
School of Material Science and Engineering, Guilin University of Electronic Technology, Guangxi Key Laboratory of Information Materials, Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, Guilin 541004, China
Abstract  Van der Waals (VDW) heterostructures have attracted significant research interest due to their tunable interfacial properties and potential applications in many areas such as electronics, optoelectronic, and heterocatalysis. In this work, the influences of interfacial defects on the electronic structures and photocatalytic properties of hBN/MX2 (M = Mo, W, and X=S, Se) are studied using density functional theory calculations. The results reveal that the band alignment of hBN/MX2 can be adjusted by introducing vacancies and atomic doping. The type-I band alignment of the host structure is maintained in the heterostructure with n-type doping in the hBN sublayer. Interestingly, the band alignment changed into the type-II heterostructrue due to VB defect and p-type doping is introduced into the hBN sublayer. This can conduce to the separation of photo-generated electron-hole pairs at the interfaces, which is highly desired for heterostructure photocatalysis. In addition, two Z-type heterostructures including hBN(BeB)/MoS2, hBN(BeB)/MoSe2, and hBN(VN)/MoSe2 are achieved, showing the decreasing of band gap and ideal redox potential for water splitting. Our results reveal the possibility of engineering the interfacial and photocatalysis properties of hBN/MX2 heterostructures via interfacial defects.
Keywords:  hBN/MX2 heterostructures      interfacial defect      electronic state      photocatalytic properties  
Received:  18 October 2021      Revised:  08 December 2021      Accepted manuscript online:  16 December 2021
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  73.20.At (Surface states, band structure, electron density of states)  
  74.78.Fk (Multilayers, superlattices, heterostructures)  
  78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))  
Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2021YFB3802400), the National Natural Science Foundation of China (Grant Nos. 52161037, U20A20237, 51871065, and 51971068), the Scientific Research and Technology Development Program of Guangxi Zhuang Autonmous Region Province, China (Grant Nos. AD19110037, AA19182014, AD17195073, and AA17202030-1), the Guangxi Natural Science Foundation, China (Grant Nos. 2017JJB150085 and 2019GXNSFGA245005), the Innovation Project of GUET Graduate Education, China (Grant No. 2022YCXS197), the Guangxi Bagui Scholar Foundation, Guangxi Collaborative Innovation Centre of Structure and Property for New Energy and Materials, Guangxi Advanced Functional Materials Foundation and Application Talents Small Highlands, ChinesischDeutsche Kooperationsgruppe, China (Grant No. GZ1528), and the Guangxi Key Laboratory of Information Material, China (Grant No. 201025-Z).
Corresponding Authors:  Peng-Ru Huang, Li-Xian Sun     E-mail:;

Cite this article: 

Zhi-Hai Sun(孙志海), Jia-Xi Liu(刘佳溪), Ying Zhang(张颖), Zi-Yuan Li(李子源), Le-Yu Peng(彭乐宇), Peng-Ru Huang(黄鹏儒), Yong-Jin Zou(邹勇进), Fen Xu(徐芬), and Li-Xian Sun(孙立贤) Interfacial defect engineering and photocatalysis properties of hBN/MX2 (M = Mo, W, and X = S, Se heterostructures 2022 Chin. Phys. B 31 067101

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