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外加电场对空位缺陷下硫硒化钼/石墨烯异质结构的电子性质调控
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Abstract:
本文构建了四种由Janus MoSSe和Graphene垂直堆垛而成的含缺陷异质结构。基于密度泛函理论的第一性原理计算方法研究了外加电场对空位缺陷下Janus MoSSe/Grahene异质结构电子性质的影响。研究发现S空位缺陷下的SMoSe/Graphene异质结构在电场的作用下可以改变其掺杂类型，最高能够达到1.176 × 1013 cm？2的n-type掺杂密度。SeMoS/Graphene的S和Se空位缺陷结构在电场作用下能分别达到1.488 × 1013 cm？2和1.555 × 1013 cm？2的载流子掺杂密度，并且施加反向的电场能够完全抑制掺杂的产生。
In this paper, four defective heterostructures composed of Janus MoSSe and Graphene vertical stacking are constructed. The effect of the applied electric field on the electronic properties of the Janus MoSSe/Grahene heterostructure under vacancy defects is studied by the first-principles calculation method based on density functional theory. It is found that the SMoSe/Graphene heterostructure under the S vacancy defect can change its doping type under the action of electric field, and the maximum n-type doping density of 1.176 × 1013 cm？2 can be reached. The S and Se vacancy defect structures of SeMoS/Graphene can reach the carrier doping density of 1.488 × 1013 cm？2 and 1.555 × 1013 cm？2 respectively under the action of electric field, and the application of the opposite electric field can completely inhibit the generation of doping.
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