A first-principles theoretical simulation on the electronic structures and optical absorption properties for O vacancy and Ni impurity in TiO2 photocatalysts

Journal of Physics and Chemistry of Solids

Volumn 71, Issue 12, 2010, Pages 1707-1712

  Zhou, Zhaohui ^a   Li, Mingtao ^a   Guo, Liejin ^a  

^a XI'AN JIAOTONG UNIVERSITY   (China)

Author keywords

A. Oxides; C. Ab initio calculations; D. Electronic structure

Indexed keywords

A-PLANE; A. OXIDES; AB INITIO CALCULATIONS; ACCEPTOR LEVELS; ANATASE TIO; D. ELECTRONIC STRUCTURE; DONOR LEVELS; DOPED-TIO; EXPERIMENTAL MEASUREMENTS; FIRST-PRINCIPLES; FORBIDDEN BAND; FORMATION ENERGIES; HIGH ENERGY; IMPURITY COMPENSATION; INTRINSIC DEFECTS; OPTICAL ABSORPTION PROPERTIES; OPTICAL ABSORPTION SPECTRUM; PHOTOGENERATED ELECTRONS; THEORETICAL SIMULATION; TIO; VACANCY MODELS;

ABSORPTION; BINDING ENERGY; CALCULATIONS; DEFECTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; OPTICAL PROPERTIES; TITANIUM DIOXIDE;

DENSITY FUNCTIONAL THEORY;

EID: 78049280124     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2010.08.021     Document Type: Article

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