中国物理B ›› 2022, Vol. 31 ›› Issue (8): 86107-086107.doi: 10.1088/1674-1056/ac5a40

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First-principles study of a new BP2 two-dimensional material

Zhizheng Gu(顾志政)1,†, Shuang Yu(于爽)1,†, Zhirong Xu(徐知荣)1,†, Qi Wang(王琪)1,†, Tianxiang Duan(段天祥)1,†, Xinxin Wang(王鑫鑫)1, Shijie Liu(刘世杰)1,2,‡, Hui Wang(王辉)1,§, and Hui Du(杜慧)1,¶   

  1. 1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;
    2 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • 收稿日期:2022-01-15 修回日期:2022-02-27 接受日期:2022-03-03 出版日期:2022-07-18 发布日期:2022-07-18
  • 通讯作者: Shijie Liu, Hui Wang, Hui Du E-mail:liusj0228@163.com;wanghui08@haust.edu.cn;duhui0207@163.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12004102 and 11847094), the China Postdoctoral Science Foundation (Grant No. 2020M670836), the Open Project of State Key Laboratory of Superhard Materials in Jilin University (Grant No. 201703), and Student Research Training Program of Henan University of Science and Technology (Grant No. WLSRTP202118).

First-principles study of a new BP2 two-dimensional material

Zhizheng Gu(顾志政)1,†, Shuang Yu(于爽)1,†, Zhirong Xu(徐知荣)1,†, Qi Wang(王琪)1,†, Tianxiang Duan(段天祥)1,†, Xinxin Wang(王鑫鑫)1, Shijie Liu(刘世杰)1,2,‡, Hui Wang(王辉)1,§, and Hui Du(杜慧)1,¶   

  1. 1 Henan Key Laboratory of Photoelectric Energy Storage Materials and Applications, School of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;
    2 State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
  • Received:2022-01-15 Revised:2022-02-27 Accepted:2022-03-03 Online:2022-07-18 Published:2022-07-18
  • Contact: Shijie Liu, Hui Wang, Hui Du E-mail:liusj0228@163.com;wanghui08@haust.edu.cn;duhui0207@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12004102 and 11847094), the China Postdoctoral Science Foundation (Grant No. 2020M670836), the Open Project of State Key Laboratory of Superhard Materials in Jilin University (Grant No. 201703), and Student Research Training Program of Henan University of Science and Technology (Grant No. WLSRTP202118).

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摘要： Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2 using the first principles method, and find a new PMM2 sheet. The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 eV, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials.

关键词: two-dimensional material, density functional theory, direct band gap, strain

Abstract: Two-dimensional materials have a wide range of applications in many aspects due to their unique properties. Here we carry out a detailed structural search and design of the BP2 using the first principles method, and find a new PMM2 sheet. The analysis of the phonon dispersive curves shows that the 2D PMM2 is dynamic stable. The study of molecular dynamics shows that the 2D PMM2 can be stable under high temperature, even at 600 K. Most importantly, when a suitable strain is applied, the structure can exhibit other electronic properties such as direct band gap semiconductor. In addition, the small strain can tune the band gap value of the PMM2 structure to around 1.4 eV, which is very close to the ideal band gap of solar materials. Therefore, the 2D PMM2 may have potential applications in the field of photovoltaic materials.

Key words: two-dimensional material, density functional theory, direct band gap, strain

中图分类号:  (Semiconductors)

  • 61.82.Fk
68.65.-k (Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)