Ab-initio calculations of synergistic chromium-nitrogen codoping effects on the electronic and optical properties of anatase TiO2

Vacuum

Volumn 92, Issue , 2013, Pages 32-38

  Khan, Matiullah ^a,b   Cao, Wenbin ^a   Chen, Ning ^a   Asadullah, ^a   Iqbal, M Zubair ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BANNU   (Pakistan)

Author keywords

Absorption peak; First principle; Optical properties; Photocatalytic activity

Indexed keywords

AB INITIO CALCULATIONS; ABSORPTION EDGES; ABSORPTION PEAKS; ANATASE TIO; CO-DOPED; CO-DOPING; CO-DOPING EFFECTS; CR ATOMS; CR-DOPING; DEFECT PAIRS; DISTRIBUTED STATE; ELECTRON HOLE PAIRS; FIRST PRINCIPLE; FORBIDDEN BAND; HALF-METALLIC CHARACTERS; INTERMEDIATE STATE; PHOTOCATALYTIC ACTIVITIES; PLANE-WAVE BASIS SET; PSEUDOPOTENTIALS; STABLE CONFIGURATION; TIO; VISIBLE LIGHT; VISIBLE LIGHT REGION;

BINDING ENERGY; CHROMIUM; DEFECTS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ENERGY GAP; PHOTOCATALYSIS; TITANIUM DIOXIDE;

OPTICAL PROPERTIES;

EID: 84871762289     PISSN: 0042207X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vacuum.2012.11.016     Document Type: Article

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