Theoretical Study on Schottky Interfacial Charge and Schottky Regulation of ZnO/Graphene by Doping of Nonmetallic Elements (F, S, Se, Te)

Abstract

Abstract: In this paper, the effects of F, S, Se and Te doping on the interfacial interaction and electronic structure of ZnO/graphene heterojunctions were systematically studied based on first-principles. The results show that the ZnO/graphene heterojunction layers are bonded by van der Waals force to form a stable heterojunction and an n-type Schottky barrier. The differential charge density diagram shows that the electrons of the graphene layer transfer to the ZnO layer, making the surface of the graphene layer positively charged and the surface of the ZnO layer negatively charged, forming a built-in electric field at the interface. When F atoms are added, the heterojunction presents ohmic contact. When S, Se and Te atoms are added, the contact types of the heterojunction Schottky change from n type to p type, and the height of the Schottky barrier effectively reduces, especially after Te atom is added, the height of the p type Schottky barrier reduces to 0.48 eV, which improves the electron injection efficiency. The research results of this paper will provide reference for the design and manufacture of related FET.

Key words: two-dimensional material, heterojunction, first-principle, Schottky contact, doping, band structure, ZnO/graphene

CLC Number:

PANG Guowang, LIU Chenxi, PAN Duoqiao, SHI Leiqian, ZHANG Lili, LEI Bocheng, ZHAO Xucai, HUANG Yineng, TANG Zhe. Theoretical Study on Schottky Interfacial Charge and Schottky Regulation of ZnO/Graphene by Doping of Nonmetallic Elements (F, S, Se, Te)[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(4): 628-636.

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