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arXiv · 1607.08624

Alternative structure of TiO2 with higher energy valence band edge

Sinisa Coh·Peter Y. Yu·Yuta Aoki·Susumu Saito·Steven G. Louie·Marvin L. Cohen
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Abstract

We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p-like valence band maximum than the 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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Sinisa Coh, Peter Y. Yu, Yuta Aoki, Susumu Saito, Steven G. Louie, Marvin L. Cohen. 2016-07-28. Alternative structure of TiO2 with higher energy valence band edge. https://doi.org/10.1103/physrevb.95.085422

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