双层MoS2/VS2范德瓦耳斯异质结中界面特性的改善与光学性能的提升

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (11): 2007-2013.

双层MoS₂/VS₂范德瓦耳斯异质结中界面特性的改善与光学性能的提升

潘乘风¹, 时安琪², 孙大中¹, 李沙沙¹, 王冰³, 牛相宏¹

1.南京邮电大学理学院,南京 210023;
2.南京邮电大学材料科学与工程学院,南京 210023;
3.河南大学物理与电子学院,开封 475004

收稿日期:2023-05-10 出版日期:2023-11-15 发布日期:2023-11-17
通信作者: 牛相宏,博士,副教授。E-mail:xhniu@njupt.edu.cn;李沙沙,博士,副教授。E-mail:shashali@njupt.edu.cn;王冰,博士,副教授。E-mail:wb@henu.edu.cn
作者简介:潘乘风(2003—),男,江苏省人。E-mail:1215492533@qq.com
基金资助:
国家自然科学基金(12104130,12047517,12104234);江苏省自然科学基金(BK20210578);江苏高等学校自然科学基础(20KJB140004);南京邮电大学自然科学基金(NY221102,NY220096);江苏省研究生研究与实践创新计划(KYCX22_0901,KYCX22_0991)

Improvement of Interface Properties and Optical Properties in Bilayer MoS₂/VS₂ Van der Waals Heterojunctions

PAN Chengfeng¹, SHI Anqi², SUN Dazhong¹, LI Shasha¹, WANG Bing³, NIU Xianghong¹

1. School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;
2. School of Materials Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China;
3. School of Physics and Electronics, Henan University, Kaifeng 475004, China

Received:2023-05-10 Online:2023-11-15 Published:2023-11-17

摘要/Abstract

摘要： 利用基于密度泛函理论的第一性原理计算研究了不同层数MoS₂和VS₂堆垛形成的范德瓦耳斯异质结的电子结构和光学性能。通过从头算分子动力学验证了两种异质结在室温下的稳定性。此外,两种异质结均显示p型肖特基接触,但相较于单层MoS₂构成的异质结,在双层MoS₂和VS₂堆垛形成的异质结中,势垒高度从0.36 eV显著降低到0.08 eV,有效地形成了低接触电阻,有助于降低载流子输运损失的能量。光吸收光谱的计算表明,双层MoS₂构成的异质结具有更高的吸收峰值。研究成果对基于MoS₂的异质结设计以及在高性能光电器件方面的应用提供了理论依据。

关键词: 密度泛函理论, MoS₂, 电子结构, 范德瓦耳斯异质结, 肖特基势垒, 光吸收

Abstract: The electronic structure and optical properties of van der Waals heterostructures with different layers of MoS₂ and VS₂ stacks were studied by first-principles calculations based on density functional theory. The stability of two heterojunctions at room temperature was verified through ab initio molecular dynamics. In addition, both heterojunctions exhibit p-type Schottky contact. But compared to the heterojunction composed of monolayer MoS₂, the barrier height in the heterojunction formed by the stacking of bilayer MoS₂ and VS₂ significantly decreases from 0.36 eV to 0.08 eV, effectively forming a low contact resistance and reducing the energy loss of carrier transport. The calculation of the light absorption spectrum indicates that the heterojunction composed of bilayer MoS₂ has higher absorption peaks. The research results provide a theoretical basis for the design of heterojunctions based on MoS₂ and their applications in high-performance optoelectronic devices.

Key words: density functional theory, MoS₂, electronic structure, van der Waals heterojunction, Schottky barrier, light absorption

中图分类号:

O471.5

潘乘风, 时安琪, 孙大中, 李沙沙, 王冰, 牛相宏. 双层MoS₂/VS₂范德瓦耳斯异质结中界面特性的改善与光学性能的提升[J]. 人工晶体学报, 2023, 52(11): 2007-2013.

PAN Chengfeng, SHI Anqi, SUN Dazhong, LI Shasha, WANG Bing, NIU Xianghong. Improvement of Interface Properties and Optical Properties in Bilayer MoS₂/VS₂ Van der Waals Heterojunctions[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(11): 2007-2013.

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双层MoS₂/VS₂范德瓦耳斯异质结中界面特性的改善与光学性能的提升

Improvement of Interface Properties and Optical Properties in Bilayer MoS₂/VS₂ Van der Waals Heterojunctions

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