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

doi:10.1088/1674-1056/21/10/107101

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.

Keywords: photocatalyst C₃N₄ density functional theory dopant

Received: 14 June 2012
Revised: 06 July 2012
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Nr	(Semiconductor compounds)
	61.72.S-	(Impurities in crystals)

Fund: 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).

Corresponding Authors: Gao Shang-Peng
E-mail: gaosp@fudan.edu.cn

Cite this article:

Chen Gang (陈刚), Gao Shang-Peng (高尚鹏) Structure and electronic structure of S-doped graphitic C₃N₄ investigated by density functional theory 2012 Chin. Phys. B 21 107101

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

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