TY - JOUR
T1 - A density functional theory study of the chemical surface modification of β-SiC nanopores
AU - Calvino, M.
AU - Trejo, A.
AU - Cuevas, J. L.
AU - Carvajal, E.
AU - Duchén, G. I.
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 - 2012/9/20
Y1 - 2012/9/20
N2 - The dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (PSiC) is investigated by means of the ab-initio Density Functional Theory and the supercell method in which pores with different sizes and morphologies were created. The porous structures were modeled by removing atoms in the [0 0 1] direction producing two different surface chemistries; one with both Silicon (Si) and Carbon (C) atoms and the other with only Si or C atoms. The changes in the electronic band gap due to a Si-rich and C-rich phase in the porous surfaces are studied with two kind of surface passivation, one with hydrogen atoms and other with a combination between hydrogen and oxygen atoms. The calculations show that for the hydrogenated case, the band gap is larger for the C-rich than for the Si-rich case. For the partial oxygenation the tendency is contrary, by decreasing and increasing the band gap for the C-rich and Si-rich configuration, respectively, according to the percentage of oxygen in the pore surface.
AB - The dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (PSiC) is investigated by means of the ab-initio Density Functional Theory and the supercell method in which pores with different sizes and morphologies were created. The porous structures were modeled by removing atoms in the [0 0 1] direction producing two different surface chemistries; one with both Silicon (Si) and Carbon (C) atoms and the other with only Si or C atoms. The changes in the electronic band gap due to a Si-rich and C-rich phase in the porous surfaces are studied with two kind of surface passivation, one with hydrogen atoms and other with a combination between hydrogen and oxygen atoms. The calculations show that for the hydrogenated case, the band gap is larger for the C-rich than for the Si-rich case. For the partial oxygenation the tendency is contrary, by decreasing and increasing the band gap for the C-rich and Si-rich configuration, respectively, according to the percentage of oxygen in the pore surface.
KW - Density Functional Theory
KW - Porous silicon carbide
KW - Surface passivation
UR - http://www.scopus.com/inward/record.url?scp=84866045590&partnerID=8YFLogxK
U2 - 10.1016/j.mseb.2012.02.009
DO - 10.1016/j.mseb.2012.02.009
M3 - Artículo
AN - SCOPUS:84866045590
SN - 0921-5107
VL - 177
SP - 1482
EP - 1486
JO - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
JF - Materials Science and Engineering B: Solid-State Materials for Advanced Technology
IS - 16
ER -