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Special Issue:
SPECIAL TOPIC — Two-dimensional magnetic materials and devices
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| SPECIAL TOPIC—Two-dimensional magnetic materials and devices |
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Carrier and magnetism engineering for monolayer SnS2 by high throughput first-principles calculations |
| Qing Zhan(詹庆)1,†, Xiaoguang Luo(罗小光)2,†, Hao Zhang(张皓)1, Zhenxiao Zhang(张振霄)1, Dongdong Liu(刘冬冬)1, and Yingchun Cheng(程迎春)1,‡ |
1 Key Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China;
2 Frontiers Science Center for Flexible Electronics(FSCFE), Shaanxi Institute of Flexible Electronics(SIFE) & Shaanxi Institute of Biomedical Materials and Engineering(SIBME), Northwestern Polytechnical University(NPU), Xi'an 710129, China |
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Abstract Two-dimensional (2D) semiconducting tin disulfide (SnS2) has been widely used for optoelectronic applications. To functionalize SnS2 for extending its application, we investigate the stability, electronic and magnetic properties of substitutional doping by high throughput first-principles calculations. There are a lot of elements that can be doped in monolayer SnS2. Nonmetal in group A can introduce p-type and n-type carriers, while most metals in group A can only lead to p-type doping. Not only 3d, but also 4d and 5d transition metals in groups VB to VⅢB9 can introduce magnetism in SnS2, which is potentially applicable for spintronics. This study provides a comprehensive view of functionalization of SnS2 by substitutional doping, which will guide further experimental realization.
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Received: 30 April 2021
Revised: 15 September 2021
Accepted manuscript online: 18 September 2021
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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74.62.Dh
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(Effects of crystal defects, doping and substitution)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 91833302). |
Corresponding Authors:
Yingchun Cheng
E-mail: iamyccheng@njtech.edu.cn
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Cite this article:
Qing Zhan(詹庆), Xiaoguang Luo(罗小光), Hao Zhang(张皓), Zhenxiao Zhang(张振霄), Dongdong Liu(刘冬冬), and Yingchun Cheng(程迎春) Carrier and magnetism engineering for monolayer SnS2 by high throughput first-principles calculations 2021 Chin. Phys. B 30 117105
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