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
Mechanical and Optical Properties of a Novel Diamond-Like Si(C≡C-C6H4-C≡C)4 Single-Crystalline Semiconductor: a First-Principles Study
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.
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-CsH4-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.
Author: FANG Lei SUN Mingjun CAO Xinrui CAO Zexing
作者单位: 厦门大学化学化工学院,福建厦门,361005 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
刊 名 物理化学学报 ISTICSCIPKU
年,卷(期): 2018, 34(3)
分类号: O649
在线出版日期: 2018年4月25日
基金项目: The project was supported by the Fundamental Research Funds for the Central Universities of China,the National Natural Science Foundation of China (21373164,21673185).中央高校基本科研业务费专项资金,国家自然科学基金