物理化学学报 >> 2018, Vol. 34 >> Issue (3): 296-302.doi: 10.3866/PKU.WHXB201708241

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类单晶硅结构Si(C≡C－C6H4－C≡C)4新材料的力学与光学性质：第一性原理研究

方磊1,孙铭骏1,曹昕睿2,*(),曹泽星1,*()   

  1. 1 厦门大学化学化工学院，福建 厦门 361005
    2 厦门大学物理学系，福建省理论与计算化学重点实验室，福建 厦门 361005
  • 收稿日期:2017-07-26 发布日期:2017-12-18
  • 通讯作者: 曹昕睿,曹泽星 E-mail:xinruicao@xmu.edu.cn;zxcao@xmu.edu.cn
  • 基金资助:
    中央高校基本科研业务费专项资金(20720150215);国家自然科学基金(21373164);国家自然科学基金(21673185)

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 E-mail:xinruicao@xmu.edu.cn;zxcao@xmu.edu.cn
  • 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)

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摘要：

基于单晶硅中Si的四面体成键特征及对其结构单元的替换修饰，我们设计了一种类单晶硅结构的新材料-C40H16Si2。通过广泛的第一性原理计算，研究了这类材料的电子性质、力学性质和光学性质。计算结果表明，这种新材料具有好的热力学稳定性和机械稳定性。该材料的禁带宽度为3.32 eV，价带底和导带顶都位于Gamma点，是直接带隙宽禁带半导体材料。该材料的维氏硬度和密度非常小，不到单晶硅的十分之一，是一类低密度的柔性多孔材料。此外，该材料在紫外光区有强的吸收，有望应用于蓝绿光发光二极管。

关键词: 第一性原理计算, C40H16Si2半导体材料, 低密度, 柔性材料, 光学性质

Abstract:

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