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Descriptors for Electron and Hole Charge Carriers in Metal Oxides.
J Phys Chem Lett 2020; 11(2):438-444JP

Abstract

Metal oxides can act as insulators, semiconductors, or metals depending on their chemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespread applications including batteries, solar cells, and display technologies. It is often difficult to predict in advance whether these materials will exhibit localized or delocalized charge carriers upon oxidation or reduction. We combine data from first-principles calculations of the electronic structure and dielectric response of 214 metal oxides to predict the energetic driving force for carrier localization and transport. We assess descriptors based on the carrier effective mass, static polaron binding energy, and Fröhlich electron-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) small polaron transport with low mobility; and (iii) intermediate behavior. The results of this classification agree with observations regarding carrier dynamics and lifetimes and are used to predict 10 candidate p-type oxides.

Authors+Show Affiliations

Department of Materials , Imperial College London , London SW7 2AZ , United Kingdom. The Faraday Institution , Quad One, Harwell Campus, Didcot OX11 0RA , United Kingdom.Department of Chemistry and Thomas Young Centre , University College London , 20 Gordon Street , London WC1H 0AJ , United Kingdom. The Faraday Institution , Quad One, Harwell Campus, Didcot OX11 0RA , United Kingdom.Department of Physics , Imperial College London , London SW7 2AZ , United Kingdom.Department of Chemistry and Thomas Young Centre , University College London , 20 Gordon Street , London WC1H 0AJ , United Kingdom. The Faraday Institution , Quad One, Harwell Campus, Didcot OX11 0RA , United Kingdom. Diamond Light Source Ltd. , Diamond House, Harwell Science and Innovation Campus, Didcot , Oxfordshire OX11 0DE , United Kingdom.Department of Chemistry , University of Bath , Claverton Down, Bath BA2 7AY , United Kingdom. The Faraday Institution , Quad One, Harwell Campus, Didcot OX11 0RA , United Kingdom.Department of Materials , Imperial College London , London SW7 2AZ , United Kingdom. The Faraday Institution , Quad One, Harwell Campus, Didcot OX11 0RA , United Kingdom. Department of Materials Science and Engineering , Yonsei University , Seoul 03722 , Korea.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31875393

Citation

Davies, Daniel W., et al. "Descriptors for Electron and Hole Charge Carriers in Metal Oxides." The Journal of Physical Chemistry Letters, vol. 11, no. 2, 2020, pp. 438-444.
Davies DW, Savory CN, Frost JM, et al. Descriptors for Electron and Hole Charge Carriers in Metal Oxides. J Phys Chem Lett. 2020;11(2):438-444.
Davies, D. W., Savory, C. N., Frost, J. M., Scanlon, D. O., Morgan, B. J., & Walsh, A. (2020). Descriptors for Electron and Hole Charge Carriers in Metal Oxides. The Journal of Physical Chemistry Letters, 11(2), pp. 438-444. doi:10.1021/acs.jpclett.9b03398.
Davies DW, et al. Descriptors for Electron and Hole Charge Carriers in Metal Oxides. J Phys Chem Lett. 2020 Jan 16;11(2):438-444. PubMed PMID: 31875393.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Descriptors for Electron and Hole Charge Carriers in Metal Oxides. AU - Davies,Daniel W, AU - Savory,Christopher N, AU - Frost,Jarvist M, AU - Scanlon,David O, AU - Morgan,Benjamin J, AU - Walsh,Aron, Y1 - 2020/01/02/ PY - 2019/12/26/pubmed PY - 2019/12/26/medline PY - 2019/12/26/entrez SP - 438 EP - 444 JF - The journal of physical chemistry letters JO - J Phys Chem Lett VL - 11 IS - 2 N2 - Metal oxides can act as insulators, semiconductors, or metals depending on their chemical composition and crystal structure. Metal oxide semiconductors, which support equilibrium populations of electron and hole charge carriers, have widespread applications including batteries, solar cells, and display technologies. It is often difficult to predict in advance whether these materials will exhibit localized or delocalized charge carriers upon oxidation or reduction. We combine data from first-principles calculations of the electronic structure and dielectric response of 214 metal oxides to predict the energetic driving force for carrier localization and transport. We assess descriptors based on the carrier effective mass, static polaron binding energy, and Fröhlich electron-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) small polaron transport with low mobility; and (iii) intermediate behavior. The results of this classification agree with observations regarding carrier dynamics and lifetimes and are used to predict 10 candidate p-type oxides. SN - 1948-7185 UR - https://www.unboundmedicine.com/medline/citation/31875393/Descriptors_for_Electron_and_Hole_Charge_Carriers_in_Metal_Oxides L2 - https://dx.doi.org/10.1021/acs.jpclett.9b03398 DB - PRIME DP - Unbound Medicine ER -