Citation: FANG Lei, SUN Mingjun, CAO Xinrui, CAO Zexing. Mechanical and Optical Properties of a Novel Diamond-Like Si(C≡C－C₆H₄－C≡C)₄ Single-Crystalline Semiconductor: a First-Principles Study[J]. Acta Physico-Chimica Sinica, ;2018, 34(3): 296-302. doi: 10.3866/PKU.WHXB201708241 shu

Mechanical and Optical Properties of a Novel Diamond-Like Si(C≡C－C₆H₄－C≡C)₄ Single-Crystalline Semiconductor: a First-Principles Study

FANG Lei ¹ ,
SUN Mingjun ¹ ,
CAO Xinrui ^2,, ,
CAO Zexing ^1,,

1.
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
2.
Department of Physics, and Fujian Provincial Key Laboratory of Theory and Computational Chemistry, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Corresponding author: CAO Xinrui, xinruicao@xmu.edu.cn CAO Zexing, zxcao@xmu.edu.cn
Received Date: 26 July 2017
Revised Date: 17 August 2017
Accepted Date: 21 August 2017
Available Online: 24 March 2017
Fund Project: the National Natural Science Foundation of China 21373164the National Natural Science Foundation of China 21673185the Fundamental Research Funds for the Central Universities of China 20720150215The project was supported by the Fundamental Research Funds for the Central Universities of China (20720150215) and the National Natural Science Foundation of China (21373164, 21673185)

In this work, a monocrystalline silicon-like material, C₄₀H₁₆Si₂, was designed by structural modification based on the tetrahedral bonding features of silicon. The electronic, mechanical, and optical properties of this material were explored by first-principles calculations. The obtained results revealed that this material shows high thermodynamic stability and mechanical stability. The bandgap for Si(C≡C–C₆H₄–C≡C)₄ was calculated to be 3.32 eV, and its valence and conduction bands were located at the Gamma point, indicating that this material is a direct wide-bandgap semiconductor. The Vickers hardness and density of this material were very small, less than one-tenth of that of single-crystalline silicon. The novel compound is a flexible and porous material with low density, and its strong absorption in the UV region makes it a promising semiconductor for blue and green light-emitting diodes.
- First-principles calculations,
- C₄₀H₁₆Si₂semiconductor,
- Low density,
- Flexible material,
- Optical property
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Mechanical and Optical Properties of a Novel Diamond-Like Si(C≡C－C6H4－C≡C)4 Single-Crystalline Semiconductor: a First-Principles Study

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通讯作者: 陈斌, bchen63@163.com

Mechanical and Optical Properties of a Novel Diamond-Like Si(C≡C－C₆H₄－C≡C)₄ Single-Crystalline Semiconductor: a First-Principles Study