Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe 2 van der Walls Heterostructure: First Principles Cal
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Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations Rundong Liang, Xiuwen Zhao and Guichao Hu School of Physics and Electronics, Shandong Normal University, Jinan 250014, China
Weiwei Yue School of Physics and Electronics, Shandong Normal University, Jinan 250014, China and Shandong Provincial Engineering and Technical Center of Light Manipulations & Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, China
Xiaobo Yuan∗ School of Physics and Electronics, Shandong Normal University, Jinan 250014, China
Junfeng Ren† School of Physics and Electronics, Shandong Normal University, Jinan 250014, China and Shandong Provincial Engineering and Technical Center of Light Manipulations & Institute of Materials and Clean Energy, Shandong Normal University, Jinan 250014, China (Received 16 March 2020; revised 6 July 2020; accepted 8 July 2020) InSe-based van der Walls heterostructures (vdWHs) have attracted research interests recently because of their particular properties. In this work, the electronic structure and the optical properties of Mn-doped InSe/WSe2 vdWHs are investigated by using first-principles calculations. Mn doping in InSe/WSe2 vdWHs induces an increase in the system’s band gap. The optical properties of the vdWHs are also studied, and the absorption intensity of Mn-doped InSe/WSe2 is found to be enhanced in the near-infrared and ultraviolet regions. In addition, built-in electric fields are generated in InSe/WSe2 and Mn-doped InSe/WSe2 , which can inhibit recombination of photogenerated electron-hole pairs. This work predicates the feasibility of enhancing the optical properties in InSe/WSe2 vdWHs by introducing dopants, which extends the applications of InSe materials in the field of optoelectronics. Keywords: van der Walls heterostructures, Mn-doped InSe/WSe2 , Optical properties, Electronic structure DOI: 10.3938/jkps.77.587
I. INTRODUCTION The successful manufacture of graphene has attracted people’s attention in the research field of atomic, thin, two-dimensional (2D) materials, which have specific physical properties and potential applications [1–4]. However, the applications of graphene have been limited due to its zero band gap [5]. People tried to explore different types of 2D materials and realize their applications. Many 2D materials, like silicene, stanene and transition-metal dihalides (TMDs), have been implemented in field-effect transistors (FET) and optoelectronic applications [6–9]. Recently, a new member of the post-TMD series, 2D InSe, has gained important appli∗ E-mail: † E-mail:
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pISSN:0374-4884/eISSN:1976-8524
cations due to its special photoelectric properties [10– 12]. In addition, InSe-based FETs exhibit a high current turn-on/turn-off ratio of 108 [13]. InSe monolayers possess hexagonal lattices, similar to those of graphene. On the other hand, InSe monolayers have a high carrier mobility and a large specific surface area. 2D InSe can be obtained by us
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