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

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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

Published: 26 April 2020

CLC number:

O471.5

Fund:This work was supported by National Natural Science Foundation of China (11364030, 11474012), Natural Science Foundation of Inner Mongolia Autonomous Region of China (2015MS0127).

Corresponding Authors: Min Zhang, received her Ph.D. of physics from Inner Mongolia University in 2010. Her research interests are mainly the first-principles of electrical, magnetic and optical properties of low-dimensional semiconductor materials,hosted National Natural Science Foundation of China and Natural Science Foundation of Inner Mongolia Autonomous Region of China.

About author:: Yupeng Zhao, is currently a master candidate in College of Physics and Electron Information of Inner Mongolia Normal University. His research interest is the magnetism and photocatalysis of the two-dimensional materials.

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	ZHAO Yupeng
	HE Yong
	ZHANG Min
	SHI Junjie

Cite this article:

ZHAO Yupeng,HE Yong,ZHANG Min, et al. First-principles Study on Magnetic and Optical Properties of Two-dimensional ZnS Doped with Nonmetal Elements[J]. Materials Reports, 2020, 34(10): 10013-10017.

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

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