TY - JOUR
T1 - The electronic properties of SiC graphene-like
T2 - Doped and no-doped case
AU - Anota, E. Chigo
AU - Cocoletzi, H. Hernández
AU - Hernández, A. Bautista
AU - Ramírez, J. F.Sánchez
PY - 2011/4
Y1 - 2011/4
N2 - 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 (Si 12C 12H 12 sheet) to semimetal (Si 12C 11NH 12 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.
AB - 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 (Si 12C 12H 12 sheet) to semimetal (Si 12C 11NH 12 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.
KW - C H Cluster
KW - DFT Theory
KW - Silicon Carbide
UR - http://www.scopus.com/inward/record.url?scp=84856944891&partnerID=8YFLogxK
U2 - 10.1166/jctn.2011.1733
DO - 10.1166/jctn.2011.1733
M3 - Artículo
SN - 1546-1955
VL - 8
SP - 637
EP - 641
JO - Journal of Computational and Theoretical Nanoscience
JF - Journal of Computational and Theoretical Nanoscience
IS - 4
ER -