中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117105-117105.doi: 10.1088/1674-1056/ac2805

所属专题： 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. 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
  • 收稿日期:2021-04-30 修回日期:2021-09-15 接受日期:2021-09-18 出版日期:2021-10-13 发布日期:2021-10-27
  • 通讯作者: Yingchun Cheng E-mail:iamyccheng@njtech.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 91833302).

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. 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
  • Received:2021-04-30 Revised:2021-09-15 Accepted:2021-09-18 Online:2021-10-13 Published:2021-10-27
  • Contact: Yingchun Cheng E-mail:iamyccheng@njtech.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 91833302).

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摘要： 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.

关键词: SnS2, high throughput first-principles calculations, carrier, magnetism

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.

Key words: SnS2, high throughput first-principles calculations, carrier, magnetism

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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74.62.Dh (Effects of crystal defects, doping and substitution)