中国物理B ›› 2017, Vol. 26 ›› Issue (1): 17806-017806.doi: 10.1088/1674-1056/26/1/017806

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Tunable band gap and optical properties of surface functionalized Sc2C monolayer

Shun Wang(王顺), Yu-Lei Du(杜宇雷), Wen-He Liao(廖文和)   

  1. 1. School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
    2. School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
    3. School of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China
  • 收稿日期:2016-08-07 修回日期:2016-09-08 出版日期:2017-01-05 发布日期:2017-01-05
  • 通讯作者: Yu-Lei Du E-mail:yuleidu@126.com
  • 基金资助:
    Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 30915014101).

Tunable band gap and optical properties of surface functionalized Sc2C monolayer

Shun Wang(王顺)1,2,3, Yu-Lei Du(杜宇雷)1, Wen-He Liao(廖文和)1   

  1. 1. School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
    2. School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
    3. School of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China
  • Received:2016-08-07 Revised:2016-09-08 Online:2017-01-05 Published:2017-01-05
  • Contact: Yu-Lei Du E-mail:yuleidu@126.com
  • Supported by:
    Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 30915014101).

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摘要： Using the density functional theory, we have investigated the electronic and optical properties of two-dimensional Sc2C monolayer with OH, F, or O chemical groups. The electronic structures reveal that the functionalized Sc2C monolayers are semiconductors with a band gap of 0.44-1.55 eV. The band gap dependent optical parameters, like dielectric function, absorption coefficients, reflectivity, loss function, and refraction index were also calculated for photon energy up to 20 eV. At the low-energy region, each optical parameter shifts to red, and the peak increases obviously with the increase of the energy gap. Consequently, Sc2C monolayer with a tunable band gap by changing the type of surface chemical groups is a promising 2D material for optoelectronic devices.

关键词: two-dimensional material, first-principles, band gap, optical properties

Abstract: Using the density functional theory, we have investigated the electronic and optical properties of two-dimensional Sc2C monolayer with OH, F, or O chemical groups. The electronic structures reveal that the functionalized Sc2C monolayers are semiconductors with a band gap of 0.44-1.55 eV. The band gap dependent optical parameters, like dielectric function, absorption coefficients, reflectivity, loss function, and refraction index were also calculated for photon energy up to 20 eV. At the low-energy region, each optical parameter shifts to red, and the peak increases obviously with the increase of the energy gap. Consequently, Sc2C monolayer with a tunable band gap by changing the type of surface chemical groups is a promising 2D material for optoelectronic devices.

Key words: two-dimensional material, first-principles, band gap, optical properties

中图分类号:  (Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)

  • 78.67.-n
73.20.At (Surface states, band structure, electron density of states) 31.15.A- (Ab initio calculations)