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Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
| Content Provider | Semantic Scholar |
|---|---|
| Author | Woińska, Magdalena Milowska, Karolina Z. Majewski, Jacek A. |
| Copyright Year | 2012 |
| Abstract | We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the in uence of the distribution of B/N atoms on the speci ed properties. |
| File Format | PDF HTM / HTML |
| DOI | 10.12693/APhysPolA.122.1087 |
| Alternate Webpage(s) | http://przyrbwn.icm.edu.pl/APP/PDF/122/a122z6p33.pdf |
| Alternate Webpage(s) | https://doi.org/10.12693/APhysPolA.122.1087 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
