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

Nanoscale Research Letters

Volumn 7, Issue , 2012, Pages

  Trejo, Alejandro ^a   Calvino, Marbella ^a   Ramos, Estrella ^b   Cruz Irisson, Miguel ^a  

^a INSTITUTO POLITÉCNICO NACIONAL   (Mexico)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

DFT; Electronic properties; Oxygenation; Porous nanostructures; Porous silicon carbide; Surface passivation

Indexed keywords

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); BAND GAP ENERGY; BOND TYPE; BRIDGE BONDS; CARBON ATOMS; CHEMICAL SURFACES; COMPUTATIONAL SIMULATION; COMPUTATIONAL STUDIES; DENSITY OF STATE; DFT; DOUBLE BONDS; ELECTRONIC BAND STRUCTURE; ENERGETIC STABILITY; OXYGEN CONTENT; PORE SURFACE; POROUS SIC; POROUS STRUCTURES; SILICON ATOMS; SUPER CELL; SUPERCELL METHOD; SURFACE PASSIVATION;

CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STATES; ENERGY GAP; OXYGEN; OXYGENATION; OXYGENATORS; POROSITY; POROUS SILICON; SILICON; SILICON CARBIDE; SURFACE CHEMISTRY;

ATOMS;

EID: 84866117306     PISSN: 19317573     EISSN: 1556276X     Source Type: Journal    
DOI: 10.1186/1556-276X-7-471     Document Type: Article

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