Alternative structure of TiO2 with higher energy valence band edge

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

doi:10.1103/PhysRevB.95.085422

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:

Coh, Sinisa ^[1]; Yu, Peter Y. ^[2]; Aoki, Yuta ^[3]; Saito, Susumu ^[3]; Louie, Steven G. ^[2]; Cohen, Marvin L. ^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Riverside, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Tokyo Inst. of Technology (Japan)

Publication Date:: Wed Feb 15 00:00:00 EST 2017

Research Org.:: Lawrence Berkeley National Laboratory (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.

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                    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.  https://doi.org/10.1103/PhysRevB.95.085422

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                    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.  https://doi.org/10.1103/PhysRevB.95.085422.  https://www.osti.gov/servlets/purl/1544405.

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@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         = {Wed Feb 15 00:00:00 EST 2017},

  month        = {Wed Feb 15 00:00:00 EST 2017}

}

Copy to clipboard

Journal Article:

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Accepted Manuscript (DOE)

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https://doi.org/10.1103/PhysRevB.95.085422

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Cited by: 9 works

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Figures / Tables:

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

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Works referenced in this record:

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Works referencing / citing this record:

Novel Black BiVO ₄ /TiO ₂₋ _x Photoanode with Enhanced Photon Absorption and Charge Separation for Efficient and Stable Solar Water Splitting
journal, June 2019

Tian, Zhangliu; Zhang, Pengfei; Qin, Peng
Advanced Energy Materials, Vol. 9, Issue 27
DOI: 10.1002/aenm.201901287

Oxygen Vacancy Induced Structural Distortions in Black Titania: A Unique Approach using Soft X-ray EXAFS at the O-K Edge
journal, February 2019

Leedahl, Brett; de Boer, Tristan; Yuan, Xiaotao
Chemistry - A European Journal, Vol. 25, Issue 13
DOI: 10.1002/chem.201805423

Structural and morpholological properties of titanium dioxide-based sol-derived materials synthesized in different supercritical organic solvents
journal, January 2020

Chelbi, S.; Djouadi, D.; Chelouche, A.
Journal of Sol-Gel Science and Technology, Vol. 93, Issue 3
DOI: 10.1007/s10971-020-05217-y

Oxygen Vacancy Induced Structural Distortions in Black Titania -- A Unique Approach using Soft X-Ray EXAFS at the O K-Edge
text, January 2019

Leedahl, Brett; de Boer, Tristan; Yuan, Xiaotao
arXiv
DOI: 10.48550/arxiv.1908.02618

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

Abstract

Citation Formats

Figures / Tables:

Generalized Gradient Approximation Made Simple journal, October 1996

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals journal, January 2011

Hydrogenated titania: synergy of surface modification and morphology improvement for enhanced photocatalytic activity journal, January 2012

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2 journal, September 2002

Hydrogen interaction with the anatase TiO2(101) surface journal, January 2012

Electrochemical Photolysis of Water at a Semiconductor Electrode journal, July 1972

Hydrogenation and Disorder in Engineered Black TiO 2 journal, August 2013

Reproducibility in density functional theory calculations of solids journal, March 2016

A Simplex Method for Function Minimization journal, January 1965

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides journal, July 2001

Black titanium dioxide (TiO 2 ) nanomaterials journal, January 2015

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Fine structure in the intrinsic absorption edge of Ti O 2 journal, November 1978

The absolute energy positions of conduction and valence bands of selected semiconducting minerals journal, March 2000

The Role of Metal Ion Dopants in Quantum-Sized TiO 2 : Correlation between Photoreactivity and Charge Carrier Recombination Dynamics journal, December 1994

Band-structure-corrected local density approximation study of semiconductor quantum dots and wires journal, September 2005

Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction journal, May 2010

Characterization of Oxygen Vacancy Associates within Hydrogenated TiO 2 : A Positron Annihilation Study journal, October 2012

Real-space grid implementation of the projector augmented wave method journal, January 2005

Quantum chemical elucidation of the mechanism for hydrogenation of TiO 2 anatase crystals journal, April 2013

Hydrogen-treated WO3 nanoflakes show enhanced photostability journal, January 2012

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

A review on non metal ion doped titania for the photocatalytic degradation of organic pollutants under UV/solar light: Role of photogenerated charge carrier dynamics in enhancing the activity journal, August 2013

Novel Black BiVO 4 /TiO 2− x Photoanode with Enhanced Photon Absorption and Charge Separation for Efficient and Stable Solar Water Splitting journal, June 2019

Oxygen Vacancy Induced Structural Distortions in Black Titania: A Unique Approach using Soft X-ray EXAFS at the O-K Edge journal, February 2019

Structural and morpholological properties of titanium dioxide-based sol-derived materials synthesized in different supercritical organic solvents journal, January 2020

Oxygen Vacancy Induced Structural Distortions in Black Titania -- A Unique Approach using Soft X-Ray EXAFS at the O K-Edge text, January 2019

Title: Alternative structure of ${TiO}_{2}$ with higher energy valence band edge

Generalized Gradient Approximation Made Simple
journal, October 1996

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011

Hydrogenated titania: synergy of surface modification and morphology improvement for enhanced photocatalytic activity
journal, January 2012

Efficient Photochemical Water Splitting by a Chemically Modified n-TiO2
journal, September 2002

Hydrogen interaction with the anatase TiO2(101) surface
journal, January 2012

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

Hydrogenation and Disorder in Engineered Black ${TiO}_{2}$
journal, August 2013

Reproducibility in density functional theory calculations of solids
journal, March 2016

A Simplex Method for Function Minimization
journal, January 1965

Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
journal, July 2001

Black titanium dioxide (TiO ₂ ) nanomaterials
journal, January 2015

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Fine structure in the intrinsic absorption edge of Ti $O_{2}$
journal, November 1978

The absolute energy positions of conduction and valence bands of selected semiconducting minerals
journal, March 2000

The Role of Metal Ion Dopants in Quantum-Sized TiO ₂ : Correlation between Photoreactivity and Charge Carrier Recombination Dynamics
journal, December 1994

Band-structure-corrected local density approximation study of semiconductor quantum dots and wires
journal, September 2005

Effective band gap narrowing of anatase TiO2 by strain along a soft crystal direction
journal, May 2010

Characterization of Oxygen Vacancy Associates within Hydrogenated TiO ₂ : A Positron Annihilation Study
journal, October 2012

Real-space grid implementation of the projector augmented wave method
journal, January 2005

Quantum chemical elucidation of the mechanism for hydrogenation of TiO ₂ anatase crystals
journal, April 2013

Hydrogen-treated WO3 nanoflakes show enhanced photostability
journal, January 2012

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

A review on non metal ion doped titania for the photocatalytic degradation of organic pollutants under UV/solar light: Role of photogenerated charge carrier dynamics in enhancing the activity
journal, August 2013

Novel Black BiVO ₄ /TiO ₂₋ _x Photoanode with Enhanced Photon Absorption and Charge Separation for Efficient and Stable Solar Water Splitting
journal, June 2019

Oxygen Vacancy Induced Structural Distortions in Black Titania: A Unique Approach using Soft X-ray EXAFS at the O-K Edge
journal, February 2019

Structural and morpholological properties of titanium dioxide-based sol-derived materials synthesized in different supercritical organic solvents
journal, January 2020

Oxygen Vacancy Induced Structural Distortions in Black Titania -- A Unique Approach using Soft X-Ray EXAFS at the O K-Edge
text, January 2019