Journal
PHYSICAL REVIEW B
Volume 95, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.085422
Keywords
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Funding
- Theory of Materials Program at the Lawrence Berkeley National Lab - Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy [DE-AC02-05CH11231]
- MEXT Japan Elements Strategy Initiative
- JSPS KAKENHI Grant [JP25107005]
- JSPS [JP14J11856]
- Grants-in-Aid for Scientific Research [25107005] Funding Source: KAKEN
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We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.
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