Journal
CHEMSUSCHEM
Volume 7, Issue 1, Pages 195-201Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201300595
Keywords
band gap engineering; dye-sensitized solar cells; energy conversion; photocatalysis; photovoltaics
Funding
- U.S. Department of Energy, Basic Energy Sciences
- Air Force Office of Scientific Research
- Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory
- European Union [254227]
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Long-term sustainable solar energy conversion relies on identifying economical and versatile semiconductor materials with appropriate band structures for photovoltaic and photocatalytic applications (e.g., band gaps of similar to 1.5-2.0 eV). Nickel oxide (NiO) is an inexpensive yet highly promising candidate. Its charge-transfer character may lead to longer carrier lifetimes needed for higher efficiencies, and its conduction band edge is suitable for driving hydrogen evolution via water-splitting. However, NiO's large band gap (similar to 4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to similar to 2.0 eV when NiO is alloyed with Li2O. We show that LixNi1-xO alloys (with x=0.125 and 0.25) are p-type semiconductors, contain states with no impurity levels in the gap and maintain NiO's desirable charge-transfer character. Lastly, we show that the alloys have potential for photoelectrochemical applications, with band edges well-placed for photocatalytic hydrogen production and CO2 reduction, as well as in tandem dye-sensitized solar cells as a photocathode.
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