C2/c-C32: A New Superhard sp3 Carbon Allotrope with Direct Band Gap

被引：0
|
作者：
Yao, R. [1 ,2 ]
Jia, X. [2 ]
Zhu, X. [3 ]
Zhang, M. [4 ]
Wei, Q. [2 ]
机构：
[1] China Univ Petr Beijing Karamay, Fac Sci & Arts, Karamay 834000, Peoples R China
[2] Xidian Univ, Sch Phys, Xian 710071, Peoples R China
[3] Guizhou Univ Finance & Econ, Sch Informat, Guiyang 550025, Peoples R China
[4] Baoji Univ Arts & Sci, Coll Phys & Optoelect Technol, Baoji 721016, Peoples R China
来源：
ACTA PHYSICA POLONICA A | 2023年 / 144卷 / 03期
基金：
中国国家自然科学基金;
关键词：
carbon; superhard materials; mechanical properties;
D O I：
10.12693/APhysPolA.144.150
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A new monoclinic carbon crystal with the space group C2/c was uncovered; its unit cell comprises 32 carbon (C32) atoms. This full sp3-bonded carbon phase is dynamically and mechanically stable. The results show that C2/c-C32 has excellent mechanical properties, with its shear modulus and Vickers hardness being 343 and 56 GPa, respectively. Based on the elastic anisotropic calculations, C2/c-C32 is confirmed to be an anisotropic material. Notably, C2/c-C32 has a direct band gap structure with a band gap of 2.50 eV.
引用
收藏
页码：150 / 153
页数：72
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