Li掺杂单层Janus MoSSe电子结构和光学性质的第一性原理研究

doi:10.16088/j.issn.1001-6600.2020100601

广西师范大学学报（自然科学版） ›› 2021, Vol. 39 ›› Issue (6): 130-139.doi: 10.16088/j.issn.1001-6600.2020100601

Li掺杂单层Janus MoSSe电子结构和光学性质的第一性原理研究

孙志远¹, 唐梅¹, 张欣欣¹, 汪建容¹, Nsajigwa Mwankemwa¹, 肖祎², 张伟斌^1*

1.长江大学物理与光电工程学院, 湖北荆州 434023;
2.达姆施塔特工业大学材料科学研究所, 德国达姆施塔特 64287

收稿日期:2020-10-06 修回日期:2020-11-02 出版日期:2021-11-25 发布日期:2021-12-08
通讯作者: 张伟斌(1984—), 男, 四川眉山人, 长江大学副教授, 博士。E-mail: wbzhang@yangtzeu.edu.cn
基金资助:
国家自然科学基金 (11847058); 湖北省自然科学基金 (2019CFB225)

First Principles Calculations of Electronic Structure and Optical Properties of Li-Doped Janus MoSSe Monolayer

SUN Zhiyuan¹, TANG Mei¹, ZHANG Xinxin¹, WANG Jianrong¹, Nsajigwa Mwankemwa¹, XIAO Yi², ZHANG Weibin^1*

1. School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou Hubei 434023, China;
2. Institute of Materials Science, Darmstadt University of Technology, Darmstadt 64287, Germany

Received:2020-10-06 Revised:2020-11-02 Online:2021-11-25 Published:2021-12-08

摘要/Abstract

摘要： 运用第一性原理方法,研究了不同浓度碱金属Li的掺杂对单层Janus MoSSe的电子结构和光学性质的影响。计算结果表明:Li替代掺杂后,其结合能数值均为负值,表明在掺杂过程中释放出能量,Li掺杂Janus MoSSe体系具有良好的稳定性。能带结构分析发现,Li掺杂后能在单层Janus MoSSe禁带中引入杂质能级,从而使它由直接带隙半导体变为间接带隙半导体,并减小了带隙值。其中,当掺杂物质的量分数为6.25%时,Li替代掺杂Se面时的禁带宽度减小更多,其对电子结构的调制效果更好。光学性质研究表明,Li的掺杂能改变该材料可见光区的吸收系数和静态介电常数ε(0)。Li替代掺杂增大了材料的光吸收率,使其对可见光吸收能力有所增强,具有太阳光能量收集或光催化等方面的潜在应用价值。

关键词: Li掺杂, 电子结构, 吸收系数, 介电函数, 单层Janus MoSSe

Abstract: The electronic and optical properties of Li-doped Janus MoSSe monolayer were investigated based on first-principles calculations. The calculations showed that the binding energy values after Li doped were all negative values, indicating that energy is released during the doping process, and the Li-doped Janus MoSSe system was stable. The electronic structure analysis showed that there were impurity levels introduced into the forbidden band gap of Janus MoSSe. Therefore, the material changed from a direct band gap semiconductor to an indirect band gap semiconductor, and the band gap decreased accordingly. When the doping concentration reached 6.25%, the band gap reduced more, showing a better modulation effect for the electronic structure. The study of optical properties showed that the doping of Li can change the absorption coefficient and static dielectric constant ε(0) of the material. Li substitution doping increased the light absorption intensity, and enhanced its visible light absorption intensity. The results indicated that the Li doped Janus MoSSe has potential applications in solar energy harvesting or photocatalysis.

Key words: Li doped, electronic structure, absorption coefficient, dielectric function, Janus MoSSe monolayer

中图分类号:

O488

孙志远, 唐梅, 张欣欣, 汪建容, Nsajigwa Mwankemwa, 肖祎, 张伟斌. Li掺杂单层Janus MoSSe电子结构和光学性质的第一性原理研究[J]. 广西师范大学学报（自然科学版）, 2021, 39(6): 130-139.

SUN Zhiyuan, TANG Mei, ZHANG Xinxin, WANG Jianrong, Nsajigwa Mwankemwa, XIAO Yi, ZHANG Weibin. First Principles Calculations of Electronic Structure and Optical Properties of Li-Doped Janus MoSSe Monolayer[J]. Journal of Guangxi Normal University(Natural Science Edition), 2021, 39(6): 130-139.

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Li掺杂单层Janus MoSSe电子结构和光学性质的第一性原理研究

First Principles Calculations of Electronic Structure and Optical Properties of Li-Doped Janus MoSSe Monolayer

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