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

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 typ...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2021-12, Vol.125 (51), p.28067-28074
Main Authors: Cao, Yu, Zhang, Chao, Liu, Yin, Li, Bing-Sheng, Yu, Zhi Gen, Zhang, Yong-Wei
Format: Article
Language:English
Subjects:
C: Physical Properties of Materials and Interfaces
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.1c07861