Effects of vacancy and external electric field on the electronic properties of the MoSi2N4/graphene heterostructure

doi:10.1088/1674-1056/acef04

中国物理B ›› 2024, Vol. 33 ›› Issue (3): 37101-037101.doi: 10.1088/1674-1056/acef04

Effects of vacancy and external electric field on the electronic properties of the MoSi₂N₄/graphene heterostructure

Qian Liang(梁前), Xiangyan Luo(罗祥燕), Guolin Qian(钱国林), Yuanfan Wang(王远帆), Yongchao Liang(梁永超), and Quan Xie(谢泉)^†

College of Big Data and Information Engineering, Institute of New Optoelectronic Materials and Technology, Guizhou University, Guiyang 550025, China

收稿日期:2023-05-05 修回日期:2023-08-03 接受日期:2023-08-11 出版日期:2024-02-22 发布日期:2024-02-22
通讯作者: Quan Xie E-mail:qxie@gzu.edu.cn
基金资助:
Project supported by the Industry and Education Combination Innovation Platform of Intelligent Manufacturing and Graduate Joint Training Base at Guizhou University (Grant No. 2020-520000-83-01-324061), the National Natural Science Foundation of China (Grant No. 61264004), and the High-level Creative Talent Training Program in Guizhou Province of China (Grant No. [2015]4015).

Effects of vacancy and external electric field on the electronic properties of the MoSi₂N₄/graphene heterostructure

Qian Liang(梁前), Xiangyan Luo(罗祥燕), Guolin Qian(钱国林), Yuanfan Wang(王远帆), Yongchao Liang(梁永超), and Quan Xie(谢泉)^†

College of Big Data and Information Engineering, Institute of New Optoelectronic Materials and Technology, Guizhou University, Guiyang 550025, China

Received:2023-05-05 Revised:2023-08-03 Accepted:2023-08-11 Online:2024-02-22 Published:2024-02-22
Contact: Quan Xie E-mail:qxie@gzu.edu.cn
Supported by:
Project supported by the Industry and Education Combination Innovation Platform of Intelligent Manufacturing and Graduate Joint Training Base at Guizhou University (Grant No. 2020-520000-83-01-324061), the National Natural Science Foundation of China (Grant No. 61264004), and the High-level Creative Talent Training Program in Guizhou Province of China (Grant No. [2015]4015).

摘要/Abstract

摘要： Recently, the newly synthesized septuple-atomic layer two-dimensional (2D) material MoSi₂N₄ (MSN) has attracted attention worldwide. Our work delves into the effect of vacancies and external electric fields on the electronic properties of the MSN/graphene (Gr) heterostructure using first-principles calculation. We find that four types of defective structures, N-in, N-out, Si and Mo vacancy defects of monolayer MSN and MSN/Gr heterostructure are stable in air. Moreover, vacancy defects can effectively modulate the charge transfer at the interface of the MSN/Gr heterostructure as well as the work function of the pristine monolayer MSN and MSN/Gr heterostructure. Finally, the application of an external electric field enables the dynamic switching between n-type and p-type Schottky contacts. Our work may offer the possibility of exceeding the capabilities of conventional Schottky diodes based on MSN/Gr heterostructures.

关键词: MoSi₂N₄, vacancy defects, external electric field, Schottky contacts

Abstract: Recently, the newly synthesized septuple-atomic layer two-dimensional (2D) material MoSi₂N₄ (MSN) has attracted attention worldwide. Our work delves into the effect of vacancies and external electric fields on the electronic properties of the MSN/graphene (Gr) heterostructure using first-principles calculation. We find that four types of defective structures, N-in, N-out, Si and Mo vacancy defects of monolayer MSN and MSN/Gr heterostructure are stable in air. Moreover, vacancy defects can effectively modulate the charge transfer at the interface of the MSN/Gr heterostructure as well as the work function of the pristine monolayer MSN and MSN/Gr heterostructure. Finally, the application of an external electric field enables the dynamic switching between n-type and p-type Schottky contacts. Our work may offer the possibility of exceeding the capabilities of conventional Schottky diodes based on MSN/Gr heterostructures.

Key words: MoSi₂N₄, vacancy defects, external electric field, Schottky contacts

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

73.30.+y (Surface double layers, Schottky barriers, and work functions) 61.72.-y (Defects and impurities in crystals; microstructure)

Qian Liang(梁前), Xiangyan Luo(罗祥燕), Guolin Qian(钱国林), Yuanfan Wang(王远帆), Yongchao Liang(梁永超), and Quan Xie(谢泉). Effects of vacancy and external electric field on the electronic properties of the MoSi₂N₄/graphene heterostructure[J]. 中国物理B, 2024, 33(3): 37101-037101.

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Effects of vacancy and external electric field on the electronic properties of the MoSi₂N₄/graphene heterostructure

Effects of vacancy and external electric field on the electronic properties of the MoSi₂N₄/graphene heterostructure

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