TY - JOUR
T1 - Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures
AU - Cuevas, J. L.
AU - Trejo, A.
AU - Calvino, M.
AU - Carvajal, E.
AU - Cruz-Irisson, M.
N1 - Funding Information:
This work has been supported by multidisciplinary project 2012-1439 of Instituto Politécnico Nacional. The authors J.L.C., M.C., and A.T. would like to thank the CONACYT and PIFI-Instituto Politécnico Nacional for their scholarships.
PY - 2012/8/15
Y1 - 2012/8/15
N2 - In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [1 1 1]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.
AB - In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [1 1 1]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.
KW - Density Functional Theory
KW - Nanowires
KW - Porous semiconductors
KW - Silicon carbide
UR - http://www.scopus.com/inward/record.url?scp=84862836786&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2012.03.175
DO - 10.1016/j.apsusc.2012.03.175
M3 - Artículo
AN - SCOPUS:84862836786
SN - 0169-4332
VL - 258
SP - 8360
EP - 8365
JO - Applied Surface Science
JF - Applied Surface Science
IS - 21
ER -