中国物理B ›› 2018, Vol. 27 ›› Issue (11): 118106-118106.doi: 10.1088/1674-1056/27/11/118106

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles

Congcong Wang(王聪聪), Xuesheng Liu(刘学胜), Zhiyong Wang(王智勇), Ming Zhao(赵明), Huan He(何欢), Jiyue Zou(邹吉跃)   

  1. Beijing University of Technology, Institute of Laser Engineering, Beijing 100124, China
  • 收稿日期:2018-07-22 修回日期:2018-08-30 出版日期:2018-11-05 发布日期:2018-11-05
  • 通讯作者: Xuesheng Liu E-mail:liuxuesheng@bjut.edu.cn
  • 基金资助:

    Project supported by the National Key R&D Program of China (Grant No. 2017YFB0305800).

Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles

Congcong Wang(王聪聪), Xuesheng Liu(刘学胜), Zhiyong Wang(王智勇), Ming Zhao(赵明), Huan He(何欢), Jiyue Zou(邹吉跃)   

  1. Beijing University of Technology, Institute of Laser Engineering, Beijing 100124, China
  • Received:2018-07-22 Revised:2018-08-30 Online:2018-11-05 Published:2018-11-05
  • Contact: Xuesheng Liu E-mail:liuxuesheng@bjut.edu.cn
  • Supported by:

    Project supported by the National Key R&D Program of China (Grant No. 2017YFB0305800).

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摘要：

The band structure, density of states, optical properties, carrier mobility, and loss function of graphene, black phosphorus (BP), and molybdenum disulfide (MoS2) were investigated by the first-principles method with the generalized-gradient approximation. The graphene was a zero-band-gap semiconductor. The band gaps of BP and MoS2 were strongly dependent on the number of layers. The relationships between layers and band gap were built to predict the band gap of few-layer BP and MoS2. The absorption showed an explicit anisotropy for light polarized in (100) and (001) directions of graphene, BP, and MoS2. This behavior may be readily detected in spectroscopic measurements and exploited for optoelectronic applications. Moreover, graphene (5.27×104 cm2·V-1·s-1), BP (1.5×104 cm2·V-1·s-1),and MoS2(2.57×102 cm2·V-1·s-1) have high carrier mobility. These results show that graphene, BP, and MoS2 are promising candidates for future electronic applications.

关键词: graphene, two-dimensional (2D) materials, band structure, black phosphorus

Abstract:

The band structure, density of states, optical properties, carrier mobility, and loss function of graphene, black phosphorus (BP), and molybdenum disulfide (MoS2) were investigated by the first-principles method with the generalized-gradient approximation. The graphene was a zero-band-gap semiconductor. The band gaps of BP and MoS2 were strongly dependent on the number of layers. The relationships between layers and band gap were built to predict the band gap of few-layer BP and MoS2. The absorption showed an explicit anisotropy for light polarized in (100) and (001) directions of graphene, BP, and MoS2. This behavior may be readily detected in spectroscopic measurements and exploited for optoelectronic applications. Moreover, graphene (5.27×104 cm2·V-1·s-1), BP (1.5×104 cm2·V-1·s-1),and MoS2(2.57×102 cm2·V-1·s-1) have high carrier mobility. These results show that graphene, BP, and MoS2 are promising candidates for future electronic applications.

Key words: graphene, two-dimensional (2D) materials, band structure, black phosphorus

中图分类号:  (Graphene)

  • 81.05.ue
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.20.At (Surface states, band structure, electron density of states)