Dra Marbella Calvino Gallardo

@article{CALVINO20121482,

title = {A Density Functional Theory study of the chemical surface modification of β-SiC nanopores},

author = {M. Calvino and A. Trejo and J. L. Cuevas and E. Carvajal and G. I. Duch\'{e}n and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0921510712000918},

doi = {https://doi.org/10.1016/j.mseb.2012.02.009},

issn = {0921-5107},

year  = {2012},

date = {2012-01-01},

journal = {Materials Science and Engineering: B},

volume = {177},

number = {16},

pages = {1482-1486},

abstract = {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 [001] 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.},

note = {Advances in Semiconducting Materials},

keywords = {Density Functional Theory, Porous silicon carbide, Surface passivation},

pubstate = {published},

tppubtype = {article}

}