NDLI: Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

Content Provider	PubMed Central
Author	Trejo, Alejandro Calvino, Marbella Ramos, Estrella Miguel, Cruz-irisson
Copyright Year	2012
Abstract	A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structures were modeled by removing atoms in the [001] direction to produce two different surface chemistries: one fully composed of silicon atoms and one composed of only carbon atoms. The changes in the electronic states of the porous structures as a function of the oxygen (O) content at the surface were studied. Specifically, the oxygen content was increased by replacing pairs of hydrogen (H) atoms on the pore surface with O atoms attached to the surface via either a double bond (X = O) or a bridge bond (X-O-X, X = Si or C). The calculations show that for the fully H-passivated surfaces, the forbidden energy band is larger for the C-rich phase than for the Si-rich phase. For the partially oxygenated Si-rich surfaces, the band gap behavior depends on the O bond type. The energy gap increases as the number of O atoms increases in the supercell if the O atoms are bridge-bonded, whereas the band gap energy does not exhibit a clear trend if O is double-bonded to the surface. In all cases, the gradual oxygenation decreases the band gap of the C-rich surface due to the presence of trap-like states.
Related Links	http://dx.doi.org/10.1186/1556-276x-7-471
Starting Page	471
File Format	PDF
ISSN	1556276X
e-ISSN	1556276X
Journal	Nanoscale Research Letters
Issue Number	1
Volume Number	7
Language	English
Publisher	Springer
Publisher Date	2012-01-01
Access Restriction	Open
Rights Holder	Springer
Subject Keyword	Materials Science(all) Condensed Matter Physics Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology Condensed Matter Physics

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