Citation: RUAN Lin-Wei, ZHU Yu-Jun, QIU Ling-Guang, LU Yu-Xiang. First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S₈[J]. Acta Physico-Chimica Sinica, ;2014, 30(5): 845-854. doi: 10.3866/PKU.WHXB201402251 shu

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

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 Date: 30 December 2013
Available Online: 25 February 2014
Fund Project:

In this study, we performed a first-principles investigation of the rules verning 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.
- α-S₈,
- Doping,
- Castep,
- Optical property,
- Elastic property
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First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S8

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