The Electronic Properties of SiC Graphene-Like: Doped and No-Doped Case
Using first principles calculations, within GGA (PBE) approximation for the exchange-correlation term, we investigated the structural and electronic properties of graphene like silicon carbide doped with N; the study was done employing a CnHm cluster and considering two types of doping, sustitutional and interstitial. Both cases are stable and a transition from semiconductor (Si12C12 H12 sheet) to semimetal (Si12C11NH12 sheet) is observed. The cohesive energy is almost the same for both structures, which indicates enough stability in order to synthesize this kind of systems. Additionally, a high increment in the polarity when substituting C by N is observed, a change from inert to covalent system happens.
Keywords: CnHm CLUSTER; DFT THEORY; SILICON CARBIDE
Document Type: Research Article
Publication date: 01 April 2011
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