@article{CUEVAS20128360,

title = {Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures},

author = {J. L. Cuevas and A. Trejo and M. Calvino and E. Carvajal and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433212006289},

doi = {https://doi.org/10.1016/j.apsusc.2012.03.175},

issn = {0169-4332},

year  = {2012},

date = {2012-01-01},

journal = {Applied Surface Science},

volume = {258},

number = {21},

pages = {8360-8365},

abstract = {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 [111]-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.},

note = {VII International Workshop on Semiconductor Surface Passivation, KRAK\'{O}W, POLAND, September 11 - 15, 2011},

keywords = {Density Functional Theory, Nanowires, Porous semiconductors, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}