Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon

Page view(s)
8
Checked on Jan 02, 2024
Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon
Title:
Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon
Journal Title:
The Journal of Physical Chemistry C
Publication Date:
15 December 2021
Citation:
Cao, Y., Zhang, C., Liu, Y., Li, B.-S., Yu, Z. G., & Zhang, Y.-W. (2021). Irradiation-Induced Defects and Their Effects on the Electronic Structures in T-Carbon. The Journal of Physical Chemistry C, 125(51), 28067–28074. https://doi.org/10.1021/acs.jpcc.1c07861
Abstract:
T-carbon is a new carbon allotrope predicted theoretically and synthesized experimentally. By combing empirical potential molecular dynamics with first-principles calculations, we investigated the displacement threshold energy of T-carbon and cascade collision processes as well as the effects of typical defects induced by a collision on its electronic properties. It was found that the displacement threshold energy was anisotropic in T-carbon, and the minimum was much smaller than that of diamond. The electronic structures of T-carbon could be tuned effectively by irradiation, and the mechanism was expounded by analyzing the band structures and density of states. Our study enables a more in-depth understanding of T-carbon, exploring the irradiation resistance of T-carbon and revealing the mechanism of defects formed. Our results provide a theoretical basis for the application of T-carbon in a radiation environment.
License type:
Publisher Copyright
Funding Info:
This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002

This research / project is supported by the A*STAR - SERC Central Research Fund Award
Grant Reference no. : N.A

This work was supported by the Provincial Natural Science Foundation of Anhui under Grant No. 2108085MA25, the National Natural Science Foundation of China under Grant No. 11505003, the Open Project of State Key Laboratory of Environment-friendly Energy Materials under Grant No. 19kfhg03, the Research Foundation of the Institute of Environment-friendly Materials and Occupational Health of Anhui University of Science and Technology (Wuhu) under Grant No. ALW2020YF03
Description:
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see doi.org/10.1021/acs.jpcc.1c07861
ISSN:
1932-7447
1932-7455
Files uploaded:

File Size Format Action
20210612-t-carbon.pdf 1.31 MB PDF Open