基于第一性原理的掺杂单层WS2的光电效应

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (3): 497-503.

基于第一性原理的掺杂单层WS₂的光电效应

袁秋明¹, 陈妍², 徐中辉¹, 罗兵¹, 陈圳¹

1.江西理工大学信息工程学院,赣州 341000;
2.江西理工大学电气工程与自动化学院,赣州 341000

收稿日期:2020-12-31 出版日期:2021-03-15 发布日期:2021-04-15
通讯作者: 徐中辉,博士,副教授。E-mail:longxister@163.com
作者简介:袁秋明(1995—),男,江西省人,硕士研究生。E-mail:yuanqiuming406257@163.com
基金资助:
国家自然科学基金(11864014); 国家重点研发计划重点专项(2020YFB1713705); 江西理工大学“清江青年英才支持计划”优秀人才计划(3203304666); 赣州市科技创新人才计划(赣市科发[2019]60-43)

Photogalvanic Effect of Doped Monolayer WS₂ Based on First-Principles

YUAN Qiuming¹, CHEN Yan², XU Zhonghui¹, LUO Bing¹, CHEN Zhen¹

1. School of Information Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, China;
2. School of Electrical Engineering and Automation, Jiangxi University of Science and Technology, Ganzhou 341000, China

Received:2020-12-31 Online:2021-03-15 Published:2021-04-15

摘要/Abstract

摘要： 基于非平衡态格林函数-密度泛函理论,采用第一性原理方法,计算了VA族元素(N、P、As或 Sb) 掺杂单层WS₂的光电效应,并解释了掺杂提高光电效应的微观机理。结果表明:在线性极化光照射下,单层WS₂中可以产生光电流。由于掺杂降低了单层WS₂的空间反演对称性,导致N、P、As或 Sb分别掺杂的单层WS₂的光照中心区产生的光电流明显提升。其中N掺杂的效果最好,掺杂后的单层WS₂在光子能量3.1 eV时获得最大光电流(1.75),并且偏振灵敏度达到最大(18.1),P、As、Sb分别掺杂的单层WS₂在光子能量3.9 eV时取得较大的光电流,并且有较高的偏振灵敏度。研究结果表明通过掺杂能够有效增强光电效应,获得更高的偏振灵敏度,揭示了掺杂单层WS₂在光电子器件领域潜在的应用前景。

关键词: 第一性原理, 掺杂, WS₂, 光电效应, 偏振灵敏度, 空间反演对称性

Abstract: Based on the non-equilibrium Green function-density functional theory, the photoelectric effect of doped monolayer WS₂ with VA group elements (N, P, As or Sb) was calculated by first-principles, and the microcosmic mechanism of doping to improve the photogalvanic effect was explained. The results show that photocurrent can be generated in the monolayer WS₂ under linearly polarized light. Since the doping reduces the spatial inversion symmetry of the monolayer WS₂, the photocurrent generated by the illuminated central area of the monolayer WS₂ doped with N, P, As, or Sb significantly increases, and the photocurrent and the polarization angle show a perfect sinusoidal relationship, which conforms to the phenomenological theory. Among them, the effect of N doping is the best. The doped monolayer WS₂ obtains the maximum photocurrent (1.75) when the photon energy is 3.1 eV, and the polarization sensitivity reaches the maximum (18.1). The monolayer WS₂ doped with P, As and Sb achieves a larger photocurrent when the photon energy is 3.9 eV, and has a higher polarization sensitivity. The research results show that the doping can effectively enhance the photogalvanic effect and obtain higher polarization sensitivity, revealing the potential application prospects of doped monolayer.

Key words: first-principle, doping, WS₂, photogalvanic effect, polarization sensitivity, spatial inversion symmetry

中图分类号:

O469

袁秋明, 陈妍, 徐中辉, 罗兵, 陈圳. 基于第一性原理的掺杂单层WS₂的光电效应[J]. 人工晶体学报, 2021, 50(3): 497-503.

YUAN Qiuming, CHEN Yan, XU Zhonghui, LUO Bing, CHEN Zhen. Photogalvanic Effect of Doped Monolayer WS₂ Based on First-Principles[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 497-503.

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基于第一性原理的掺杂单层WS₂的光电效应

Photogalvanic Effect of Doped Monolayer WS₂ Based on First-Principles

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