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Investigation of the influence of interface configuration on the barrier of $ MoS_{2} $-In and $ MoS_{2} $-Au heterostructures

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MoS_{2}-In 与 MoS_{2}-Au 异质结界面构型对势垒影响研究

Journal Information

J. Hefei Univ. Tech. (Nat. Sci.), Jun.2024, Vol.47 No.6: 818-822, 828

DOI: 10.3969/j.issn.1003-5060.2024.06.015

Authors

LI Guojun, LI Zhongjun, ZHENG Yahui, WANG Hanxi, SONG Yuxuan, ZHU Wenxin

(School of Physics, Hefei University of Technology, Hefei 230601, China)

Abstract and Keywords

Abstract: In this paper, the influences of interface configuration on Schottky barriers of $ MoS_{2}-In $ and $ MoS_{2}-Au $ heterostructures were comparatively investigated by the first-principles calculations. The calculated band structures and binding energy reveal that the $ MoS_{2}-In $ and $ MoS_{2}-Au $ contacts are vdW interfaces, and the interface barriers of these two contacts exhibit different dependences on interface configurations due to the distinctive spatial distributions of d orbital of In and s orbital of Au. On the other hand, it is found that the interface barriers of $ MoS_{2}-In $ and $ MoS_{2}-Au $ contacts substantially deviate from the prediction by Schottky-Mott rule. The analyses of electron density differences demonstrate that the main cause of interface barrier deviation is interface dipole induced by charge transfer at interface. The results indicate that regulating interface dipole by changing interface configurations is a new strategy to modulate interface barriers of $ MoS_{2}-In $ and $ MoS_{2}-Au $ heterostructures.

Keywords: Schottky barrier; $ MoS_{2} $-In heterostructure; $ MoS_{2} $-Au heterostructure; interface dipole; interface configuration

作者信息

李国军，李中军，郑雅惠，汪汉浠，宋宇轩，朱闻新

（合肥工业大学物理学院，安徽合肥230601）

摘要和关键词

摘要: 文章采用第一性原理计算方法对比研究单层二硫化钼 $ \left(\mathrm{MoS}_{2}\right) $与In、Au形成的异质结的界面构型对界面势垒的影响。能带结构和束缚能计算表明， $ MoS_{2}-In $和 $ MoS_{2}-Au $异质结是范德华接触；由于界面In原子d轨道和Au原子s轨道电子态空间分布各向异性和各向同性，界面势垒对构型表现出不同的依赖性； $ MoS_{2}-In $和 $ MoS_{2}-Au $异质结的界面势垒明显偏离Schottky-Mott定则的预测值，电子密度差分结果分析证明，界面电荷转移形成的偶极层是势垒偏离的主要原因。研究结果表明，通过界面构型调控偶极层是调控 $ MoS_{2}-In $和 $ MoS_{2}-Au $范德华异质结界面势垒的一种新方法。

关键词: 肖特基势垒； $ MoS_{2}-In $ 异质结； $ MoS_{2}-Au $ 异质结；界面偶极；界面构型

Funding

国家自然科学基金资助项目（12174080）；国家级大学生创新创业训练计划资助项目（202110359082）

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