›› 2015, Vol. 24 ›› Issue (1): 17501-017501.doi: 10.1088/1674-1056/24/1/017501

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

Electronic, optical properties, surface energies and work functions of Ag8SnS6: First-principles method

卢春林a, 张林a b, 张云望a, 刘慎业a, 梅杨c   

  1. a Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China;
    b Jointment Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621010, China;
    c School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, China
  • 收稿日期:2014-04-14 修回日期:2014-09-04 出版日期:2015-01-05 发布日期:2015-01-05
  • 基金资助:
    Project supported by the Science and Technology Development Foundation of China (Grant Nos. 2012A0302015 and 2012B0302050).

Electronic, optical properties, surface energies and work functions of Ag8SnS6: First-principles method

Lu Chun-Lin (卢春林)a, Zhang Lin (张林)a b, Zhang Yun-Wang (张云望)a, Liu Shen-Ye (刘慎业)a, Mei Yang (梅杨)c   

  1. a Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China;
    b Jointment Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621010, China;
    c School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, China
  • Received:2014-04-14 Revised:2014-09-04 Online:2015-01-05 Published:2015-01-05
  • Contact: Zhang Lin E-mail:zhlmy@sina.com
  • Supported by:
    Project supported by the Science and Technology Development Foundation of China (Grant Nos. 2012A0302015 and 2012B0302050).

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摘要： Ternary metal chalcogenide semiconductor Ag8SnS6, which is an efficient photocatalyst under visible light radiation, is studied by plane-wave pseudopotential density functional theory. After geometry optimization, the electronic and optical properties are studied. A scissor operator value of 0.81 eV is introduced to overcome the underestimation of the calculation band gaps. The contribution of different bands is analyzed by virtue of total and partial density of states. Furthermore, in order to understand the optical properties of Ag8SnS6, the dielectric function, absorption coefficient, and refractive index are also performed in the energy range from 0 to 11 eV. The absorption spectrum indicates that Ag8SnS6 has a good absorbency in visible light area. Surface energies and work functions of (4 11), (413), (211), and (112) orientations have been calculated. These results reveal the reason for an outstanding photocatalytic activity of Ag8SnS6.

关键词: density functional theory, Ag8SnS6, optical properties, surface energy

Abstract: Ternary metal chalcogenide semiconductor Ag8SnS6, which is an efficient photocatalyst under visible light radiation, is studied by plane-wave pseudopotential density functional theory. After geometry optimization, the electronic and optical properties are studied. A scissor operator value of 0.81 eV is introduced to overcome the underestimation of the calculation band gaps. The contribution of different bands is analyzed by virtue of total and partial density of states. Furthermore, in order to understand the optical properties of Ag8SnS6, the dielectric function, absorption coefficient, and refractive index are also performed in the energy range from 0 to 11 eV. The absorption spectrum indicates that Ag8SnS6 has a good absorbency in visible light area. Surface energies and work functions of (4 11), (413), (211), and (112) orientations have been calculated. These results reveal the reason for an outstanding photocatalytic activity of Ag8SnS6.

Key words: density functional theory, Ag8SnS6, optical properties, surface energy

中图分类号: 

  • 75.15.Mb
71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 65.40.gh (Work functions)