First principles calculations of electronic and optical properties of Mo-doped rutile TiO2

Journal of Alloys and Compounds

Volumn 507, Issue 1, 2010, Pages 33-37

  Yu, Xiaohui ^a   Li, Changsheng ^a   Ling, Yun ^a,b   Tang, Ting Ao ^b   Wu, Qiong ^a   Kong, Junjie ^c  

^a JIANGSU UNIVERSITY   (China)

^b FUDAN UNIVERSITY   (China)

^c SUZHOU INSTITUTE OF NANO TECH AND NANO BIONICS   (China)

Author keywords

Computer simulation; Electronic structures and optical properties; First principles; Mo doped; Rutile TiO2

Indexed keywords

BAND GAPS; DENSITY FUNCTIONALS; DOPING LEVELS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; INTRABAND TRANSITIONS; MO-DOPED; OPTICAL ENERGY GAP; PHOTOCATALYTIC ACTIVITIES; PHOTOELECTROCHEMICAL APPLICATIONS; PSEUDOPOTENTIAL METHOD; RUTILE TIO; SUPER CELL; TIO; VALENCE-BAND MAXIMUMS; VISIBLE LIGHT;

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONDUCTION BANDS; DOPING (ADDITIVES); ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HETEROJUNCTIONS; MOLYBDENUM; OXIDE MINERALS; STRUCTURAL PROPERTIES;

OPTICAL PROPERTIES;

EID: 77956620262     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.07.195     Document Type: Article

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