Journal
NANO LETTERS
Volume 11, Issue 4, Pages 1775-1781Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl200356n
Keywords
Iron oxides; electron transport; n-type doping
Categories
Funding
- U.S. Air Force Office of Scientific Research
- U.S. Department of Energy, Basic Energy Sciences
- European Union [FP7/2007-2013, 254227]
- Weizmann Institute
- Technion
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Hematite (alpha-Fe2O3) is a promising candidate for photoelectrochemical splitting of water. However, its intrinsically poor conductivity is a major drawback. Doping hematite to make it either p-type or n-type enhances its measured conductivity. We use quantum mechanics to understand how titanium, zirconium, silicon, or germanium n-type doping affects the electron transport mechanism in hematite. Our results suggest that zirconium, silicon, or germanium doping is superior to titanium doping because the former dopants do not act as electron trapping sites due to the higher instability of Zr(III) compared to Ti(III) and the more covalent interactions between silicon (germanium) and oxygen. This suggests that use of n-type dopants that easily ionize completely or promote covalent bonds to oxygen can provide more charge carriers while not inhibiting transport.
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