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@unpublished{Davies:2019:10.26434/chemrxiv.11214914,
author = {Davies, D and Savory, C and Frost, JM and Scanlon, D and Morgan, B and Walsh, A},
doi = {10.26434/chemrxiv.11214914},
title = {Descriptors for Electron and Hole Charge Carriers in Metal Oxides},
url = {http://dx.doi.org/10.26434/chemrxiv.11214914},
year = {2019}
}

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TY  - UNPB
AB  - <jats:p><div><div><div><p>Metal oxides can act as insulators, semiconductors or metals depending on theirchemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespreadapplications including batteries, solar cells, and display technologies. It is often difficult to predict in advance whether these materials will exhibit localized or delocalizedcharge carriers upon oxidation or reduction. We combine data from first-principlescalculations of the electronic structure and dielectric response of 214 metal oxides topredict the energetic driving force for carrier localization and transport. We assess descriptors based on the carrier effective mass, static polaron binding energy, and Frohlichelectron–phonon coupling. Numerical analysis allows us to assign p and n type transport of a metal oxide to three classes: (i) band transport with high mobility; (ii) smallpolaron transport with low mobility; and (iii) intermediate behaviour. The results ofthis classification agree with observations regarding carrier dynamics and lifetimes andare used to predict 10 candidate p-type oxides.</p></div></div></div></jats:p>
AU  - Davies,D
AU  - Savory,C
AU  - Frost,JM
AU  - Scanlon,D
AU  - Morgan,B
AU  - Walsh,A
DO  - 10.26434/chemrxiv.11214914
PY  - 2019///
TI  - Descriptors for Electron and Hole Charge Carriers in Metal Oxides
UR  - http://dx.doi.org/10.26434/chemrxiv.11214914
ER  -

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Dr Jarvist Moore Frost

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