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- Title
On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study.
- Authors
Chigo Anota, Ernesto; Escobedo-Morales, Alejandro; Salazar Villanueva, Martin; Vázquez-Cuchillo, Odilon; Rubio Rosas, Efrain
- Abstract
The influence of vacancies and substitutional defects on the structural and electronic properties of graphene, graphene oxide, hexagonal boron nitride, and boron nitride oxide two-dimensional molecular models was studied using density functional theory (DFT) at the level of local density approximation (LDA). Bond length, dipole moment, HOMO-LUMO energy gap, and binding energy were calculated for each system with and without point defects. The results obtained indicate that the formation of a point defect does not necessary lead to structural instability; nevertheless, surface distortions and reconstruction processes were observed, mainly when a vacancy-type defect is generated. For graphene, it was found that incorporation of a point defect results in a semiconductor-semimetal transition and also increases notably its polar character. As with graphene, the formation of a point defect in a hexagonal boron nitride sheet reduces its energy gap, although its influence on the resulting dipole moment is not as dramatic as in graphene. The influence of point defects on the structural and electronic properties of graphene oxide and boron nitride oxide sheets were found to be mediated by the chemisorbed species.
- Subjects
POINT defects; CRYSTAL structure; GRAPHENE; MOLECULAR dynamics; SIMULATION methods &; models; ELECTRON configuration; OXIDES
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 2, p839
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-012-1612-z