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

Y Cao and C Zhang and Y Liu and BS Li and ZG Yu and YW Zhang, JOURNAL OF PHYSICAL CHEMISTRY C (2021).

DOI: 10.1021/acs.jpcc.1c07861

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 Tcarbon 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.

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