非金属掺杂二维ZnS的磁性和光学性质的第一性原理研究

doi:10.11896/cldb.19050048

材料导报

2020, Vol. 34

Issue (10): 10013-10017 https://doi.org/10.11896/cldb.19050048

无机非金属及其复合材料

非金属掺杂二维ZnS的磁性和光学性质的第一性原理研究

赵宇鹏¹, 贺勇¹, 张敏¹, 史俊杰²

1 内蒙古师范大学物理与电子信息学院,呼和浩特 010022
2 北京大学物理学院,北京 100871

First-principles Study on Magnetic and Optical Properties of Two-dimensional ZnS Doped with Nonmetal Elements

ZHAO Yupeng¹, HE Yong¹, ZHANG Min¹, SHI Junjie²

1 College of Physics and Electron Information, Inner Mongolia Normal University, Hohhot 010022, China
2 School of Physics, Peking University, Beijing 100871, China

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摘要采用自旋极化密度泛函理论的第一性原理计算方法,研究了非金属元素(B-F、Si-Cl、As-Br和I)替位掺杂对二维ZnS的能带、态密度和光学性质的影响。计算结果显示:C、N、P、As原子掺杂可以诱导出ZnS的磁性,其磁性主要来源于掺杂原子最外层未被抵消的电子所产生的自旋磁矩。进一步研究两种非金属原子掺杂单层ZnS的磁耦合发现,C₂构型最为稳定,C和N掺杂的体系呈现顺磁性,而As和P掺杂的体系呈现反铁磁性。此外,非金属元素C、N、P、As的掺杂也会影响二维ZnS的光学性质,使其光吸收峰在高能区域出现蓝移,并在低能区域产生新的吸收峰,增强了二维ZnS在红外区的光吸收能力。

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	赵宇鹏
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关键词: 二维ZnS 磁性光学性质第一性原理

Abstract: The effect of substitution doping of non-metallic elements (B-F, Si-Cl, As-Br and I) on the energy band, density of states and optical properties of two-dimensional ZnS were studied by using the first-principles calculation of spin polarization density functional theory. The results show that C, N, P and As atom doping can induce magnetism, which mainly comes from the spin magnetic moment of the uncanceled electrons in the outermost layer of the doping atom. Further study on the magnetic coupling of two non-metallic atom doped single layer ZnS shows that the C₂ configuration is the most stable. The systems doped with C or N exhibit paramagnetism, while As or P doped systems present antiferromagnetism. The doping of non-metallic elements C, N, P and As also affects the optical properties of two-dimensional ZnS. The blue shift of the optical absorption peak occurs in the high-energy region, and new absorption peaks were generated in the low-energy region, which enhances the absorptive capacity of two-dimensional ZnS in the infrared region.

Key words: two-dimensional ZnS magnetic optical properties first-principles

发布日期: 2020-04-26

ZTFLH:

O471.5

基金资助: 国家自然科学基金(11364030;11474012);内蒙古自然科学基金(2015MS0127)

通讯作者: 张敏,教授,硕士研究生导师,2010年于内蒙古大学获得理学博士学位,主要从事低维半导体材料的电学、磁学及光学性质的第一性原理研究,主持国家自然科学基金项目和内蒙古自然科学基金项目。zhangm@imnu.edu.cn

作者简介: 赵宇鹏,现为内蒙古师范大学物理与电子信息学院硕士研究生,主要从事二维材料磁性和光催化领域的研究。

引用本文:

赵宇鹏, 贺勇, 张敏, 史俊杰. 非金属掺杂二维ZnS的磁性和光学性质的第一性原理研究[J]. 材料导报, 2020, 34(10): 10013-10017.
ZHAO Yupeng, HE Yong, ZHANG Min, SHI Junjie. First-principles Study on Magnetic and Optical Properties of Two-dimensional ZnS Doped with Nonmetal Elements. Materials Reports, 2020, 34(10): 10013-10017.

链接本文:

http://www.mater-rep.com/CN/10.11896/cldb.19050048 或 http://www.mater-rep.com/CN/Y2020/V34/I10/10013

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