文献类型：期刊文献

中文题名：非对称氧掺杂对石墨烯/二硒化钼异质结肖特基势垒的调控

英文题名：Regulation and control of Schottky barrier in graphene/MoSe2 heteojuinction by asymmetric oxygen doping

作者：Hao Guo-Qiang[1];Zhang Rui[1];Zhang Wen-Jing[1];Chen Na[2];Ye Xiao-Jun[1];Li Hong-Bo[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[2]Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei 230026, Peoples R China

年份：2022

卷号：71

期号：1

外文期刊名：ACTA PHYSICA SINICA

收录：;EI(收录号：20220211452682);WOS:【SCI-EXPANDED(收录号:WOS:000751859800030)】；

基金：Project supported by the Shanghai Committee of Science and Technology, China (Grant No. 17DZ1201405).

语种：中文

外文关键词：heterostructure; density functional theory; asymmetric doping; Schottky barrier

摘要：Although graphene-based heterostructures exhibit excellent intrinsic properties for device scaling, fabricating low Schottky barrier is still a great challenge to the electrical transport behaviors of nanoelectronic devices. Exploring excellent materials for electronic devices are a research hotspot at present. Graphene not only exhibits excellent physical strength and specific surface area, but also presents high carrier mobility and thermal conductivity. Therefore, graphene has been developed in many fields such as energy, catalysis, etc. However, graphene is a special material with zero band gap, and its electrons and holes are easy to compound, which seriously hinders its development in the applications of electronic and optoelectronic devices. Two-dimensional transition metal dichalcogenides (TMDs) have the advantages of controllable band gap properties, which makes them have a good development in logic circuits and photodetectors. As one of TMDS, MoSe2 possesses the advantages of narrower band gap, better electron hole separation and stronger oxidation resistance in the environment. Therefore, the design of graphene and MoSe2 heterostructures is an ideal choice for a new generation of nanoelectronic devices. Here, we investigate systematically the effects of asymmetric O doping on the electronic properties and Schottky barrier of graphene/MoSe2(1-x)O2x heterostructure for the first time by first-principles calculations incorporating semiempirical dispersion-correction scheme. The results indicate that graphene and MoSe2 monolayer can form a stable van der Waals heterostructure with preserving their own intrinsic properties. In addition, an n-type schottky contact with a barrier height of 0.558 eV is obtained. Further, it is found that the type and the height of the Schottky barrier can be controlled by changing the concentration and sites of the O dopant at interface. By increasing the concentration of the O dopant inside the interface, the transition from an n-type Schottky contact to an Ohmic contact can be realized, and a low n-type Schottky barrier is gained with increasing the concentration of the O dopant outside the interface for highly efficient charge transfer. The barrier height of heterostructure decreases from 0.558 eV to 0.112 eV when the O dopant is doped on the outer interface. Finally, as a complement to previous results, it is confirmed that the redistribution of interfacial charges leads the Fermi level to shift, and thus determining the type and the height of Schottky barrier. This study may provide theoretical guidance for designing and manufacturing the MoSe2-based nano field effect transistors.