Influence of S and P Doping in a Graphene Sheet
| Autor: | Aldo Humberto Romero Castro, Juan Francisco Pérez Robles, Samuel E. Baltazar, Alejandra García, Angel Rubio |
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| Rok vydání: | 2008 |
| Předmět: |
Materials science
Condensed matter physics Graphene Doping General Chemistry Carbon nanotube Electronic structure Electronic density of states Condensed Matter Physics Electron localization function law.invention Computational Mathematics law General Materials Science Electrical and Electronic Engineering Atomic physics |
| Zdroj: | Journal of Computational and Theoretical Nanoscience. 5:2221-2229 |
| ISSN: | 1546-1963 1546-1955 |
| Popis: | UnidaddeFisicadeMaterialesCentroMixtoCSIC-UPV/EHUandDonostiaInternationalPhysicsCenter(DIPC),20018SanSebastian,SpainInthiswork,westudytheelectronicandchemicalpropertiesofagraphenesheetdopedwithSorP,bymeansofab initio calculations.Weconsiderone,twoandthreeimpurityatomsbysubstitutiononthegrapheneandobtaindopingformationenergiesof5.78,7.43and10.53eVforsulphurimpuritiesand2.73,0.54and1.82eVforphosphorousimpurities.Wefindthatdopinginducesalargelocalcurvaturethattendstoincreasethesystemlocalreactivity.Wecharacterizetheelectronicstructureby the electronic density of states, the electron localization function and the maximally localizedWannierfunctions.Somepotentialapplicationsinelectronicnanodevicesarehighlighted. |
| Databáze: | OpenAIRE |
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