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Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping
Open accessAbstract
We present an ab initio—DFT/GGA—study on the structural and electronic distortions of modified graphene by the creation of vacancies, the inclusion of boron atoms, and the coexistence of both, by means of total energy and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single and divacancies, it suppresses the spin polarization of the charge density. In particular, when B atoms fill a divacancy, a new type of rearrangement occurs, where a stable BC 4 unit is formed inducing important out-of-plane distortions to graphene. All these findings suggest that new chemical modifications to graphene and new types of vacancies can be used to modify its electronic properties.
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Cited by
Muzammil, A., Haider, R., Wei, W., Wan, Y., Ishaq, M., Zahid, M., Yaseen, W., & Yuan, X. (2023) · Materials Horizons · doi:10.1039/d3mh00335c · Cited by 73
Metadata
- Authors
- Faccio, R., Fernández-Werner, L., Pardo, H., Goyenola, C., Ventura, O. N., & Mombrú, Á. W.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-10-19
- Volume
- 114
- Issue
- 44
- Pages
- 18961-18971
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2039214339
- Cited by
- 173
- References
- 0
- FWCI
- 3.55
- Type
- journal article
- Language
- en
- Open access
- green
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- Faccio, R., Fernández-Werner, L., Pardo, H., Goyenola, C., Ventura, O. N., & Mombrú, Á. W. (2010). Electronic and Structural Distortions in Graphene Induced by Carbon Vacancies and Boron Doping. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp106764h
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