Alternative structure of TiO2 with higher energy valence band edge

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.

arXiv comment7 pages, 9 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A real-space grid implementation of the Projector Augmented Wave method
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures

Cited by in corpus (2)

• Oxygen Vacancy Induced Structural Distortions in Black Titania -- A Unique Approach using Soft X-Ray EXAFS at the O K-Edge
• Hydrogen plasma favored modification of anatase TiO${}_2$ (001) surface with desirable water splitting performance