非金属元素(F, S, Se, Te)掺杂对ZnO/graphene肖特基界面电荷及肖特基调控的理论研究

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (4): 628-636.

非金属元素(F, S, Se, Te)掺杂对ZnO/graphene肖特基界面电荷及肖特基调控的理论研究

庞国旺¹, 刘晨曦¹, 潘多桥¹, 史蕾倩¹, 张丽丽¹, 雷博程¹, 赵旭才¹, 黄以能^1,2, 汤哲¹

1.伊犁师范大学物理科学与技术学院,新疆凝聚态相变与微结构实验室,伊宁 835000;
2.南京大学物理学院,固体微结构物理国家重点实验室,南京 210093

收稿日期:2022-01-04 出版日期:2022-04-15 发布日期:2022-05-16
通讯作者: 张丽丽,副教授。E-mail:suyi2046@sina.com;雷博程,讲师。E-mail:lbc0428@sina.com
作者简介:庞国旺(1995—),男,新疆维吾尔自治区人,硕士研究生。E-mail:pgw210126@sina.com
基金资助:
新疆维吾尔自治区重点实验室开放课题(2021D04015);新疆维吾尔自治区高校科技计划(XJEDU2021Y044);伊犁师范大学博士启动基金(2021YSBS009)

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

PANG Guowang¹, LIU Chenxi¹, PAN Duoqiao¹, SHI Leiqian¹, ZHANG Lili¹, LEI Bocheng¹, ZHAO Xucai¹, HUANG Yineng^1,2, TANG Zhe¹

1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China;
2. National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China

Received:2022-01-04 Online:2022-04-15 Published:2022-05-16

摘要/Abstract

摘要： 本文基于第一性原理系统研究了非金属元素F、S、Se、Te掺杂对ZnO/graphene异质结界面相互作用及其电子结构的影响。结果表明,ZnO/graphene异质结层间以范德瓦耳斯力结合形成了稳定的异质结,并且形成了n型肖特基势垒。差分电荷密度图表明graphene层的电子向ZnO层转移,使得graphene层表面带正电,ZnO层表面带负电,在界面处形成了内建电场。当掺入F原子时,异质结呈现欧姆接触;当掺入S、Se、Te原子时,异质结肖特基的接触类型均由n型转变为p型,且有效降低了肖特基势垒的高度,特别是Te原子掺入后,p型肖特基势垒高度降低至0.48 eV,提升了电子的注入效率。本文的研究结果将对相关的场效应晶体管的设计和制造提供一定的参考。

关键词: 二维材料, 异质结, 第一性原理, 肖特基接触, 掺杂, 能带结构, ZnO/graphene

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

中图分类号:

庞国旺, 刘晨曦, 潘多桥, 史蕾倩, 张丽丽, 雷博程, 赵旭才, 黄以能, 汤哲. 非金属元素(F, S, Se, Te)掺杂对ZnO/graphene肖特基界面电荷及肖特基调控的理论研究[J]. 人工晶体学报, 2022, 51(4): 628-636.

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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