Study of native defects and transition-metal (Mn, Fe, Co, and Ni) doping in a zinc-blende CdS photocatalyst by DFT and hybrid DFT calculations

Journal of Physical Chemistry C

Volumn 115, Issue 13, 2011, Pages 5675-5682

  Wu, Jian Chun ^a   Zheng, Jianwei ^b   Wu, Ping ^b   Xu, Rong ^a  

^a Nanyang Technological University   (Singapore)

^b INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC NUMBERS; BAND GAPS; CD ATOM; CD VACANCY; CDS; CO-DOPING; FIRST-PRINCIPLES; HYBRID DFT; INTERSTITIAL SITES; NANO-SIZED; NATIVE DEFECT; NI-DOPING; P-TYPE; RICH CONDITIONS; VISIBLE LIGHT ABSORPTION; ZINC-BLENDE;

ABSORPTION; ATOMS; CADMIUM COMPOUNDS; CADMIUM SULFIDE; CALCULATIONS; CRYSTAL DEFECTS; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; LIGHT ABSORPTION; MANGANESE; METALS; PHOTOCATALYSTS; ZINC;

CADMIUM;

EID: 79953676035     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109567c     Document Type: Article

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