Descriptors for electron and hole charge carriers in metal oxides
File(s)
Accepted version
Author(s)
Type
Journal Article
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.
Date Issued
2020-01-16
Date Acceptance
2019-12-25
Citation
Journal of Physical Chemistry Letters, 2020, 11 (2), pp.438-444
ISSN
1948-7185
Publisher
American Chemical Society
Start Page
438
End Page
444
Journal / Book Title
Journal of Physical Chemistry Letters
Volume
11
Issue
2
Copyright Statement
© 2019 American Chemical Society.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000508473400014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Atomic, Molecular & Chemical
Chemistry
Science & Technology - Other Topics
Materials Science
Physics
INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
THERMOELECTRIC PROPERTIES
SEMICONDUCTORS
TRANSPARENT
DESIGN
Publication Status
Published
Date Publish Online
2019-12-25