TY - JOUR
T1 - Chemical surface passivation of 3C-SiC nanocrystals
T2 - A first-principle study
AU - Trejo, A.
AU - Calvino, M.
AU - Cruz-Irisson, M.
PY - 2010/11/5
Y1 - 2010/11/5
N2 - The effect of the chemical surface passivation, with hydrogen atoms, on the energy band gap of porous cubic silicon carbide (PSiC) was investigated. The pores are modeled by means of the supercell technique, in which columns of Si and/or C atoms are removed along the [001] direction. Within this supercell model, morphology effects can be analyzed in detail. The electronic band structure is performed using the density functional theory based on the generalized gradient approximation. Two types of pores are studied: C-rich and Si-rich pores surface. The enlargement of energy band gap is greater in the C-rich than Si-rich pores surface. This supercell model emphasizes the interconnection between 3C-SiC nanocrystals, delocalizing the electronic states. However, the results show a clear quantum confinement signature, which is contrasted with that of nanowire systems. The calculation shows a significant response to changes in surface passivation with hydrogen. The chemical tuning of the band gap opens the possibility plenty applications in nanotechnology.
AB - The effect of the chemical surface passivation, with hydrogen atoms, on the energy band gap of porous cubic silicon carbide (PSiC) was investigated. The pores are modeled by means of the supercell technique, in which columns of Si and/or C atoms are removed along the [001] direction. Within this supercell model, morphology effects can be analyzed in detail. The electronic band structure is performed using the density functional theory based on the generalized gradient approximation. Two types of pores are studied: C-rich and Si-rich pores surface. The enlargement of energy band gap is greater in the C-rich than Si-rich pores surface. This supercell model emphasizes the interconnection between 3C-SiC nanocrystals, delocalizing the electronic states. However, the results show a clear quantum confinement signature, which is contrasted with that of nanowire systems. The calculation shows a significant response to changes in surface passivation with hydrogen. The chemical tuning of the band gap opens the possibility plenty applications in nanotechnology.
KW - Density functional theory
KW - Porous silicon carbide
KW - Silicon carbide nanowires
UR - http://www.scopus.com/inward/record.url?scp=77958032849&partnerID=8YFLogxK
U2 - 10.1002/qua.22647
DO - 10.1002/qua.22647
M3 - Artículo
AN - SCOPUS:77958032849
SN - 0020-7608
VL - 110
SP - 2455
EP - 2461
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 13
ER -