Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (3): 296-302.doi: 10.3866/PKU.WHXB201708241

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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

Lei FANG1,Mingjun SUN1,Xinrui CAO2,*(),Zexing CAO1,*()   

  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
  • Received:2017-07-26 Published:2017-12-18
  • Contact: Xinrui CAO,Zexing CAO;
  • Supported by:
    the Fundamental Research Funds for the Central Universities of China(20720150215);the National Natural Science Foundation of China(21373164);the National Natural Science Foundation of China(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.

Key words: First-principles calculations, C40H16Si2semiconductor, Low density, Flexible material, Optical property