Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 8, Issue 4, Pages 637-641Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2011.1733
Keywords
CnHm Cluster; Silicon Carbide; DFT Theory
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Funding
- VIEP-BUAP [CHAE-ING1I-I]
- FIQ-BUAP
- Cuerpo Academico Ingenieria en Materiales [BUAP-CA-177]
- CONACyT, Mexico [0083982]
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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 (Si12C12H12 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.
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