Tight-binding calculation studies of vacancy and adatom defects in graphene

Zhang, Wei; Lu, Wen-Cai; Zhang, Hong-Xing; Ho, K. M.; Wang, C. Z.

doi:10.1088/0953-8984/28/11/115001

Title: Tight-binding calculation studies of vacancy and adatom defects in graphene

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/11/115001· OSTI ID:1249343

Zhang, Wei ^[1]; Lu, Wen-Cai ^[2]; Zhang, Hong-Xing ^[3]; Ho, K. M. ^[4]; Wang, C. Z. ^[4]

Jilin Univ., Changchun (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Jilin Univ., Changchun (China); Qingdao Univ., Qingdao (China)
Jilin Univ., Changchun (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)

Computational studies of complex defects in graphene usually need to deal with a larger number of atoms than the current first-principles methods can handle. We show a recently developed three-center tight-binding potential for carbon is very efficient for large scale atomistic simulations and can accurately describe the structures and energies of various defects in graphene. Using the three-center tight-binding potential, we have systematically studied the stable structures and formation energies of vacancy and embedded-atom defects of various sizes up to 4 vacancies and 4 embedded atoms in graphene. In conclusion, our calculations reveal low-energy defect structures and provide a more comprehensive understanding of the structures and stability of defects in graphene.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358; 21173096; 201406175053; 2013CB834801

OSTI ID:: 1249343

Report Number(s):: IS-J-8954

Journal Information:: Journal of Physics. Condensed Matter, Vol. 28, Issue 11; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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