Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory

John J. Carey; James A. Quirk; Keith P. McKenna

doi:10.1021/acs.jpcc.1c03136

Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory

John J. Carey, James A. Quirk, Keith P. McKenna

Physics

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	12441-12450
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	125
Issue number	22
Early online date	27 May 2021
DOIs	https://doi.org/10.1021/acs.jpcc.1c03136
Publication status	Published - 10 Jun 2021

Bibliographical note

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10.1021/acs.jpcc.1c03136Licence: CC BY

acs.jpcc.1c03136
© 2021 The Authors
Final published version, 5.49 MBLicence: CC BY

High-throughput screening of polycrystalline solar absorbers (Ext.)
McKenna, K. P. (Principal investigator)
EPSRC
1/01/18 → 31/03/21
Project: Research project (funded) › Research
Optimisation of charge carrier mobility in nanoporous metal oxide films
McKenna, K. P. (Principal investigator), Chechik, V. (Co-investigator), Douthwaite, R. E. (Co-investigator) & Lazarov, V. (Co-investigator)
EPSRC
1/01/17 → 31/10/20
Project: Research project (funded) › Research
Non-equilibrium electron-ion dynamics in thin metal-oxide
McKenna, K. P. (Principal investigator)
EPSRC
1/01/13 → 30/04/18
Project: Research project (funded) › Research

Hole polaron migration in bulk phases of TiO2 using hybrid density functional theory
McKenna, K. P. (Creator) & Carey, J. J. (Creator), University of York, 2021
DOI: 10.15124/2aab01bf-bde7-4ec0-a410-1cfa092ca822
Dataset

Cite this

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title = "Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory",

author = "Carey, {John J.} and Quirk, {James A.} and McKenna, {Keith P.}",

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journal = "Journal of Physical Chemistry C",

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TY - JOUR

T1 - Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory

AU - Carey, John J.

AU - Quirk, James A.

AU - McKenna, Keith P.

PY - 2021/6/10

Y1 - 2021/6/10

U2 - 10.1021/acs.jpcc.1c03136

DO - 10.1021/acs.jpcc.1c03136

M3 - Article

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VL - 125

SP - 12441

EP - 12450

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 22

ER -

Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory

Bibliographical note

Access to Document

Projects

High-throughput screening of polycrystalline solar absorbers (Ext.)

Optimisation of charge carrier mobility in nanoporous metal oxide films

Non-equilibrium electron-ion dynamics in thin metal-oxide

Datasets

Hole polaron migration in bulk phases of TiO2 using hybrid density functional theory

Cite this