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- Title
Significant Reduction in NiO Band Gap Upon Formation of Li<sub> x</sub>Ni<sub>1− x</sub>O alloys: Applications To Solar Energy Conversion.
- Authors
Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A.; Carter, Emily A.
- Abstract
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 ∼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 (∼4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to ∼2.0 eV when NiO is alloyed with Li2O. We show that Li xNi1− 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.
- Subjects
SOLAR energy; SEMICONDUCTORS; PHOTOVOLTAIC cells; PHOTOCATALYTIC oxidation; ELECTRICAL properties of nickel oxides
- Publication
ChemSusChem, 2014, Vol 7, Issue 1, p195
- ISSN
1864-5631
- Publication type
Article
- DOI
10.1002/cssc.201300595