外电场对ZnSe/石墨烯异质结肖特基调控的第一性原理研究

人工晶体学报 ›› 2024, Vol. 53 ›› Issue (12): 2124-2130.

外电场对ZnSe/石墨烯异质结肖特基调控的第一性原理研究

卫来¹, 庞国旺², 张文¹, 张丽丽¹, 黄以能^1,3

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.新疆理工学院理学院,阿克苏 843100;
3.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:2024-07-18 出版日期:2024-12-15 发布日期:2024-12-20
通信作者: 张丽丽,博士,副教授。E-mail:suyi2046@sina.com;黄以能,博士,教授。E-mail:ynhuang@nju.edu.cn
作者简介:卫来(1984—),男,湖北省人,博士,副教授。E-mail:lweiphy@sina.com
基金资助:
伊犁师范大学提升学科综合实力专项项目(22XKZZ24);伊犁哈萨克自治州科技计划项目(YZ2022B021)

First Principles Study on the Schottky Modulation of ZnSe/Graphene Heterojunction by External Electric Field

WEI Lai¹, PANG Guowang², ZHANG Wen¹, ZHANG Lili¹, HUANG Yineng^1,3

1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physical Science and Technology, Yili Normal University, Yining 835000, China;
2. College of Science, Xinjiang Institute of Technology, Aksu 843100, China;
3. National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China

Received:2024-07-18 Online:2024-12-15 Published:2024-12-20

摘要/Abstract

摘要： 本文采用基于密度泛函理论的第一性原理平面波超软赝势方法研究了ZnSe/石墨烯异质结结构的稳定性、界面相互作用、层间电荷转移情况、肖特基接触类型及外电场的影响。结果表明,ZnSe/石墨烯异质结晶的格失配率小于5%,易于形成,其接触类型为n型肖特基接触。当施加正方向电场时,肖特基接触类型从n型转变成p型肖特基接触;当施加负方向电场时,肖特基势垒明显降低,并由n型肖特基势垒接触转变为欧姆接触。本文研究结果将为设计并制造场效应晶体管、光电探测器等电子光学器件提供理论参考。

关键词: 肖特基势垒, 第一性原理, 外电场, n型肖特基接触, p型肖特基接触

Abstract: The stability of ZnSe/graphene heterojunction structure, interface interactions, interlayer charge transfer, Schottky contact type, and the influence of external electric field were studied in this paper by first principles plane wave ultra soft pseudo-potential method based on density functional theory. The results demonstrate that the heterojunction is easy to form because of its less lattice mismatch rate (below 5%), and its contact type is an n-type Schottky contact. When a positive electric field is applied, the Schottky contact type undergoes a transition from n-type to p-type. Conversely, when a negative electric field is applied, the Schottky barrier experiences a significant reduction and transforms from an n-type Schottky barrier contact to an Ohmic contact. The research results in this article will offer valuable theoretical insights for the design and fabrication of electronic optical devices, including field-effect transistors and photodetectors.

Key words: Schottky barrier, first principles, external electric field, n-type Schottky contact, p-type Schottky contact

中图分类号:

O469

卫来, 庞国旺, 张文, 张丽丽, 黄以能. 外电场对ZnSe/石墨烯异质结肖特基调控的第一性原理研究[J]. 人工晶体学报, 2024, 53(12): 2124-2130.

WEI Lai, PANG Guowang, ZHANG Wen, ZHANG Lili, HUANG Yineng. First Principles Study on the Schottky Modulation of ZnSe/Graphene Heterojunction by External Electric Field[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(12): 2124-2130.

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