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Trejo A, Calvino M, Ramos E, et al. Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC. Nanoscale Res Lett. 2012;7(1):471doi: 10.1186/1556-276X-7-471.
Trejo, A., Calvino, M., Ramos, E., & Cruz-Irisson, M. (2012). Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC. Nanoscale research letters, 7(1), 471. https://doi.org/10.1186/1556-276X-7-471
Trejo, Alejandro, et al. "Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC." Nanoscale research letters vol. 7,1 (2012): 471. doi: https://doi.org/10.1186/1556-276X-7-471
Trejo A, Calvino M, Ramos E, Cruz-Irisson M. Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC. Nanoscale Res Lett. 2012 Aug 22;7(1):471. doi: 10.1186/1556-276X-7-471. PMID: 22913486; PMCID: PMC3462725.
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Nanoscale Res Lett. 2012 Aug 22;7(1):471. doi: 10.1186/1556-276X-7-471.

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

Nanoscale research letters

Alejandro Trejo, Marbella Calvino, Estrella Ramos, Miguel Cruz-Irisson

Affiliations

  1. Instituto Politécnico Nacional, ESIME-Culhuacan, Av, Santa Ana 1000, Mexico, DF 04430, Mexico. [email protected].

PMID: 22913486 PMCID: PMC3462725 DOI: 10.1186/1556-276X-7-471

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.

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