MoXSiN2(X=S, Se, Te)/Metal heterojunction with tunable Schottky barrier height and Fermi level pinning effect by switching electric dipole

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-09-01 DOI:10.1016/j.rinp.2025.108402

Lianmeng Yu , Jianan Lin , Xiaobo Feng , Xin He

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Abstract

The Schottky barrier at the metal–semiconductor interface plays a crucial role in determining the performance of electronic devices. In this study, we conduct a comprehensive investigation of the electronic properties of MoXSiN₂(X=S, Se, Te)/Metal heterojunctions using first-principles. A detailed comparison and analysis of the Schottky barrier height (SBH) and Fermi level pinning effect (FLPE) are carried out for configurations in which either the X or N atom of MoXSiN₂ contacts 16 different two-dimensional metals with a wide range of work functions. Notably, it is observed that the interfacial dipole plays a decisive role in regulating the electronic properties of these heterojunctions. Furthermore, the calculated MoXSiN₂/Metal-based transistors exhibit excellent electronic properties. These findings offer valuable theoretical insights for the experimental design of high-performance MoXSiN₂/Metal-based electronic and photoelectronic devices.

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MoXSiN2(X=S, Se, Te)/金属异质结具有可调肖特基势垒高度和费米能级钉钉效应

金属-半导体界面处的肖特基势垒对电子器件的性能起着至关重要的作用。在本研究中，我们利用第一性原理对MoXSiN2(X=S, Se, Te)/Metal异质结的电子性质进行了全面的研究。对MoXSiN2的X或N原子接触16种不同二维金属的构型进行了肖特基势垒高度（SBH）和费米能级钉钉效应（FLPE）的详细比较和分析。值得注意的是，观察到界面偶极子在调节这些异质结的电子特性中起决定性作用。此外，计算得到的MoXSiN2/ metal基晶体管具有优异的电子性能。这些发现为高性能MoXSiN2/金属基电子和光电子器件的实验设计提供了有价值的理论见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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