Computational Prediction of a Novel Superhard $sp^{3}$ Trigonal Carbon Allotrope with Bandgap Larger than Diamond
Ruoyun Lv1 , Xigui Yang1* , Dongwen Yang1 , Chunyao Niu1 , Chunxiang Zhao1 , Jinxu Qin1 , Jinhao Zang1 , Fuying Dong2 , Lin Dong1* , and Chongxin Shan1*
1 Henan Key Laboratory of Diamond Optoelectronic Materials and Devices, Key Laboratory of Material Physics (Ministry of Education), School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China2 College of Automotive Engineering, Jilin University, Changchun 130022, China
Abstract ：Searching for new carbon allotropes with superior properties has been a longstanding interest in material sciences and condensed matter physics. Here we identify a novel superhard carbon phase with an 18-atom trigonal unit cell in a full-$sp^{3}$ bonding network, termed tri-C$_{18}$ carbon, by first-principles calculations. Its structural stability has been verified by total energy, phonon spectra, elastic constants, and molecular dynamics simulations. Furthermore, tri-C$_{18}$ carbon has a high bulk modulus of 400 GPa and Vickers hardness of 79.0 GPa, comparable to those of diamond. Meanwhile, the simulated x-ray diffraction pattern of tri-C$_{18}$ carbon matches well with the previously unexplained diffraction peaks found in chimney soot, indicating the possible presence of tri-C$_{18}$ carbon. Remarkably, electronic band structure calculations reveal that tri-C$_{18}$ carbon has a wide indirect bandgap of 6.32 eV, larger than that of cubic diamond, indicating its great potential in electronic or optoelectronic devices working in the deep ultraviolet region.
收稿日期: 2021-03-23
出版日期: 2021-07-05
:
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
31.15.ae
(Electronic structure and bonding characteristics)
63.20.dk
(First-principles theory)
61.05.cc
(Theories of x-ray diffraction and scattering)
引用本文:
. [J]. 中国物理快报, 2021, 38(7): 76101-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/38/7/076101
或
https://cpl.iphy.ac.cn/CN/Y2021/V38/I7/76101
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2021, Vol. 38 
