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Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory
Chen Gang 1,Gao Shang-Peng 2 *
1.Department of Materials Science, Fudan University, ShangHai 200433
2. School of Physical Science and Technology, Yunnan University, Kunming 650091
*Correspondence author
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Funding: the Doctoral Fund of Ministry of Education of China (No.No. 20090071120062), the State Key Development Program of Basic Research of China (No.No. 2011CB606403)
Opened online:30 August 2012
Accepted by: none
Citation: Chen Gang,Gao Shang-Peng.Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory[OL]. [30 August 2012] http://en.paper.edu.cn/en_releasepaper/content/4487636
 
 
Structures of heptazine based graphitic C3N4 and S doped graphitic C3N4 are investigated by density functional theory with semi-empirical dispersion-correction for weak long-range interaction between layers. Corrugated structure is more energetically favorable for both graphitic C3N4 and S doped graphitic C3N4. S doptant is prone to substitute the N atom bonded with only two nearest C atoms. Band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and could improve the electroconductibility and photocatalytic activity of graphitic C3N4.
Keywords:photocatalyst; C3N4; DFT; dopant
 
 
 

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