Citation: RUAN Lin-Wei, QIU Ling-Guang, ZHU Yu-Jun, LU Yun-Xiang. Analysis of Electrical and Optical Properties of g-C₃N₄ with Carbon-Position Doping[J]. Acta Physico-Chimica Sinica, ;2014, 30(1): 43-52. doi: 10.3866/PKU.WHXB201311082 shu

Analysis of Electrical and Optical Properties of g-C₃N₄ with Carbon-Position Doping

1.
1 College of Chemistry and Chemical Engineering, Anhui University, Hefei 230601, P. R. China;
2 Department of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, P. R. China

Received Date: 29 August 2013
Available Online: 8 November 2013
Fund Project: 国家自然科学基金(20971001，51002001，20371002)资助项目 (20971001，51002001，20371002)

Some properties of g-C₃N₄ with carbon positions doped by B, P, and S atoms were investigated using quantum mechanics (first principles). There are two symmetric carbon atoms in g-C₃N₄, named C1 and C2. C1 is easier to dope than C2, and the system doped at C1 is more stable. It was found that it is easier to dope g-C₃N₄ with B than with P and S. There are significant differences among the crystal structures after doping, this is attributed to the sizes and electronegativities of the different doping atoms. The orbital population distributions showed that the electronic valences of the B, P, and S atoms changed when the doping was changed. This shows that hybrid doped atoms linked with adjacent atoms through covalent bonds are present. The differences between the valence electrons of the dopant atoms and the substituted atoms result in new bands after doping. The emergence of a new energy band in the band gap of the original g-C₃N₄ results in a decreased band gap after doping, indicating that the conductivity of the doped system is higher than that of the non-doped system. Analyses of the optical properties of pure g-C₃N₄ and doped g-C₃N₄ show that the optical absorption spectrum of g-C₃N₄ is mainly in the ultraviolet region, and the wavelength range of light absorption is unchanged after doping with P and S. However, after doping with B, the wavelength range of light absorption extends to the visible and infrared regions. Strong absorption in the infrared region shows that the photocatalytic activity of g-C₃N₄ after doping with B is much higher than that of undoped g-C₃N₄. The electron energy loss spectrum, optical conductivity spectrum, and the dielectric function curve support these points.
- Doping,
- g-C₃N₄,
- Carbon-cite,
- Electricity,
- Optics,
- First-principles
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Analysis of Electrical and Optical Properties of g-C3N4 with Carbon-Position Doping

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通讯作者: 陈斌, bchen63@163.com

Analysis of Electrical and Optical Properties of g-C₃N₄ with Carbon-Position Doping