Geometries and Electronic Properties of Black Phosphorus/MoS 2 Heterostructure with P Atom Vacancies: First Principles C
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https://doi.org/10.1007/s11664-020-08335-z Ó 2020 The Minerals, Metals & Materials Society
Geometries and Electronic Properties of Black Phosphorus/ MoS2 Heterostructure with P Atom Vacancies: First Principles Calculations YUJIE LIAO,1 ZONGYU HUANG,1,3 YANBING WU,1 HUATING LIU,1 LIN XUE,2 CHAOYU HE,1 XIANG QI ,1,4 and JIANXIN ZHONG1 1.—Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic, Xiangtan University, Hunan 411105, People’s Republic of China. 2.—College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, People’s Republic of China. 3.—e-mail: [email protected]. 4.—e-mail: [email protected]
Van der Waals (vdW) heterostructure, vertically assembled by two kinds of two-dimensional layered materials with extraordinary electronic and optical properties, has emerged as an interesting candidate in the applications of electronics and optoelectronics. It is known that vacancies are crucial in determining the physical properties of materials, and always exist in the materials during the process of actual experimental preparations and can be artificially introduced. In the present work, the structures and electronic properties of a black phosphorus/molybdenum disulfide (BP/MoS2) vdW heterostructure with P atom vacancies are investigated via first principles calculations. Based on the structural symmetry, two types of heterostructures with single-atom vacancy and three types of heterostructures with diatomic vacancies are constructed. It is found that the presence of a single P atom vacancy leads to the transformation from semiconductor to metal in the BP/ MoS2 heterostructure, which is mainly due to the contribution of the remaining P atomic p orbitals based on analyses of the partial density of states (PDOS). On the other hand, the heterostructures with diatomic P atom vacancies still maintain their pristine semiconductor features, along with a decrease in their bandgap value. In addition, the plane electrostatic potential indicates that the introduction of P atom vacancy defects causes a change in the electrostatic potential of the BP atomic layer, resulting in asymmetric electrostatic potential on both sides of the BP layer. Finally, it is interesting to note that the accumulation-depletion of electrons occurs around the vacancy, but also partially emerges at the MoS2 layer. Our results provide the possibility for the application of 2D-vacancy-defect heterostructure systems. Key words: BP/MoS2, heterostructure, first principles calculation, vacancy, geometries, electronic properties
INTRODUCTION
(Received December 23, 2019; accepted July 14, 2020)
Since the discovery of graphene (G),1–3 researchers have been increasingly interested in two-dimensional (2D) materials, which are widely used in the field of nanoelectronic4 and optoelectronic devices due to their rich physical properties.5–7 Limited by the zero bandgap of graphene, many novel
Liao, Huang, Wu, Liu, Xue, He, Qi, and Zhong
graphene-like 2D materials, including black phosp
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