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

doi:10.1088/1674-1056/acef04

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.

Keywords: MoSi₂N₄ vacancy defects external electric field Schottky contacts

Received: 05 May 2023
Revised: 03 August 2023
Accepted manuscript online: 11 August 2023

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.30.+y	(Surface double layers, Schottky barriers, and work functions)
	61.72.-y	(Defects and impurities in crystals; microstructure)

Fund: 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).

Corresponding Authors: Quan Xie
E-mail: qxie@gzu.edu.cn

Cite this article:

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 2024 Chin. Phys. B 33 037101

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

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