In:
Chinese Physics Letters, IOP Publishing, Vol. 38, No. 7 ( 2021-07-01), p. 076101-
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.
Type of Medium:
Online Resource
ISSN:
0256-307X
,
1741-3540
DOI:
10.1088/0256-307X/38/7/076101
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2021
detail.hit.zdb_id:
84313-1
detail.hit.zdb_id:
2040565-0
SSG:
6,25
Permalink