物理化学学报2018，Vol.34Issue(3)：296-302,7.DOI:10.3866/PKU.WHXB201708241
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
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.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Key words
First-principles calculations/C40H16Si2 semiconductor/Low density/Flexible material/Optical property分类
化学化工引用本文复制引用
方磊,孙铭骏,曹昕睿,曹泽星..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[J].物理化学学报,2018,34(3):296-302,7.基金项目
The 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).中央高校基本科研业务费专项资金(20720150215)和国家自然科学基金(21373164,21673185)资助项目 （20720150215）
