中国物理B ›› 2012, Vol. 21 ›› Issue (10): 107101-107101.doi: 10.1088/1674-1056/21/10/107101

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

Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory

陈刚a b, 高尚鹏b   

  1. a Department of Materials Science, Fudan University, Shanghai 200433, China;
    b School of Physical Science and Technology, Yunnan University, Kunming 650091, China
  • 收稿日期:2012-06-14 修回日期:2012-07-06 出版日期:2012-09-01 发布日期:2012-09-01
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606403) and the Doctoral Fund of the Ministry of Education of China (Grant No. 20090071120062).

Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory

Chen Gang (陈刚)a b, Gao Shang-Peng (高尚鹏)b   

  1. a Department of Materials Science, Fudan University, Shanghai 200433, China;
    b School of Physical Science and Technology, Yunnan University, Kunming 650091, China
  • Received:2012-06-14 Revised:2012-07-06 Online:2012-09-01 Published:2012-09-01
  • Contact: Gao Shang-Peng E-mail:gaosp@fudan.edu.cn
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606403) and the Doctoral Fund of the Ministry of Education of China (Grant No. 20090071120062).

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摘要： The structures of the heptazine-based graphitic C3N4 and the S-doped graphitic C3N4 are investigated by using the density functional theory with a semi-empirical dispersion correction for the weak long-range interaction between layers. The corrugated structure is found to be energetically favorable for both the pure and the S-doped graphitic C3N4. The S doptant is prone to substitute the N atom bonded with only two nearest C atoms. The band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and can improve the electroconductibility and the photocatalytic activity of the graphitic C3N4.

关键词: photocatalyst, C3N4, density functional theory, dopant

Abstract: The structures of the heptazine-based graphitic C3N4 and the S-doped graphitic C3N4 are investigated by using the density functional theory with a semi-empirical dispersion correction for the weak long-range interaction between layers. The corrugated structure is found to be energetically favorable for both the pure and the S-doped graphitic C3N4. The S doptant is prone to substitute the N atom bonded with only two nearest C atoms. The band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and can improve the electroconductibility and the photocatalytic activity of the graphitic C3N4.

Key words: photocatalyst, C3N4, density functional theory, dopant

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds) 61.72.S- (Impurities in crystals)