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Title: Alternative structure of TiO 2 with higher energy valence band edge

Abstract

We introduce 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 believe that one of them might have been realized in the recently discovered so-called black TiO2.

Authors:
 [1];  [2];  [3];  [3];  [2];  [2]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Riverside, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Tokyo Inst. of Technology (Japan)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1544405
Alternate Identifier(s):
OSTI ID: 1344011
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Coh, Sinisa, Yu, Peter Y., Aoki, Yuta, Saito, Susumu, Louie, Steven G., and Cohen, Marvin L. Alternative structure of TiO2 with higher energy valence band edge. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.085422.
Coh, Sinisa, Yu, Peter Y., Aoki, Yuta, Saito, Susumu, Louie, Steven G., & Cohen, Marvin L. Alternative structure of TiO2 with higher energy valence band edge. United States. doi:10.1103/PhysRevB.95.085422.
Coh, Sinisa, Yu, Peter Y., Aoki, Yuta, Saito, Susumu, Louie, Steven G., and Cohen, Marvin L. Wed . "Alternative structure of TiO2 with higher energy valence band edge". United States. doi:10.1103/PhysRevB.95.085422. https://www.osti.gov/servlets/purl/1544405.
@article{osti_1544405,
title = {Alternative structure of TiO2 with higher energy valence band edge},
author = {Coh, Sinisa and Yu, Peter Y. and Aoki, Yuta and Saito, Susumu and Louie, Steven G. and Cohen, Marvin L.},
abstractNote = {We introduce 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 believe that one of them might have been realized in the recently discovered so-called black TiO2.},
doi = {10.1103/PhysRevB.95.085422},
journal = {Physical Review B},
number = 8,
volume = 95,
place = {United States},
year = {2017},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

FIG. 1 FIG. 1: Two kinds of Ti-O octahedra in bulk TiO2 anatase.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.