Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (5): 845-854.doi: 10.3866/PKU.WHXB201402251

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S8

RUAN Lin-Wei1, ZHU Yu-Jun1, QIU Ling-Guang1, LU Yu-Xiang2   

  1. 1 College of Chemistry and Chemical Engineering, Anhui University, Hefei 230601, P. R. China;
    2 Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China
  • Received:2013-12-30 Revised:2014-02-24 Published:2014-04-25
  • Contact: ZHU Yu-Jun, QIU Ling-Guang E-mail:y_jzhu@sina.com;lgqiu@ahu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20971001, 51002001, 21371002) and Anhui University Doctoral Scientific Research Foundation, China (02303319).

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Abstract:

In this study, we performed a first-principles investigation of the rules governing changes in the electronic structure, band structure, optical properties, elastic properties, and anisotropy of an α-S8 photocatalyst after carbon doping. It was shown that the bond length decreased, and the bond overlap population and charge density increased, with the formation of new C―S bonds, after doping. This indicated that the new bonds had enhanced covalence. The energy band gap of the doped structure was 2.64 eV, which is 0.15 eV lower than that of pure α-S8, showing that doping increased the conductivity of α-S8. The optical absorption spectrum of the doped system was extended to 650 nm, showing that the light absorption efficiency of α-S8 was greatly enhanced. Calculations of the elastic properties showed that the mechanical capacity of carbon-doped α-S8 decreased, but it remained brittle. The doped material had higher anisotropy.

Key words: α-S8, Doping, Castep, Optical property, Elastic property