Journal
CHEMPHYSCHEM
Volume 15, Issue 8, Pages 1611-1618Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201301059
Keywords
band-gaps; co-doping; photo-electrochemistry; water splitting; zinc oxide
Funding
- Chinese National Key Fundamental Research Project (NBRP) [2011CB302004]
- National Natural Science Foundation of China (NSF) [11104239, 21173040, 21373045]
- NSF of Jiangsu Province [BK20130016, BK2012322]
- Specialized Research Fund for the Doctoral Program of Higher Education (SRFDP) of China [20130092110029]
Ask authors/readers for more resources
To look for efficient visible light-driven catalysts for photo-electrochemical (PEC) water-splitting, the band structure and optical absorption of monodoped, compensated, and noncompensated n-p pairs of co-doped bulk ZnO are systemically studied by using both general gradient approximation and hybrid density functional theory approaches (PBE and HSE). Calculations show that n-p co-doping cannot only enhance the stability that stems from the strong electrostatic attraction between the n- and p-type dopants, but also effectively reduce the band-gap of ZnO. More importantly, compensated (Ti+C) and noncompensated (Sc+C) and (Cr+C) co-doped ZnO may be compelling candidates for PEC water-splitting because of their narrowed band-gaps, potentially reduced electron-hole recombination centers, appropriate band-edge positions, enhanced optical absorption, and good stability.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available