First-principle calculations on optical properties of CN-doped and CN-codoped anatase TiO2

Physica B: Condensed Matter

Volumn 406, Issue 18, 2011, Pages 3417-3422

  Zhang, Renhui ^a   Wang, Qing ^a   Li, Qiang ^a   Dai, Jianfeng ^a   Huang, Duohui ^b  

^a LANZHOU UNIVERSITY OF TECHNOLOGY   (China)

^b YIBIN UNIVERSITY   (China)

Author keywords

Computer simulation; Dipole moment; Doped TiO2; Electronic structure; First principles; Optical properties

Indexed keywords

ABSORPTION COEFFICIENTS; ABSORPTION EDGES; ANATASE TIO; ANATASE TITANIUM DIOXIDE; ATOMIC CHARGE; C ATOMS; CARRIER TRANSFER; CENTER OF GRAVITY; DOPED TIO2; DOPED-TIO; EXPERIMENTAL VALUES; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES; N-DOPED TIO; OPTICAL ABSORPTION COEFFICIENTS; OPTICAL RESPONSE; PHOTOCATALYTIC ACTIVITIES; PLANE WAVE; RED SHIFT; TIO; ULTRASOFT PSEUDOPOTENTIALS; VISIBLE LIGHT; VISIBLE REGION; VISIBLE-LIGHT IRRADIATION;

ABSORPTION; ATOMS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DIPOLE MOMENT; DOPING (ADDITIVES); ELECTRIC CHARGE; ELECTRIC DIPOLE MOMENTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; PHOTOCATALYSIS; TITANIUM; TITANIUM DIOXIDE;

OPTICAL PROPERTIES;

EID: 79960189065     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.06.011     Document Type: Article

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