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Quick-start guide for first-principles modelling of point defects in crystalline materials
File(s)
jpe_quickdefects_20.pdf (760.18 KB)
Published version
Author(s)
Kim, Sunghyun
Hood, Samantha N
Park, Ji-Sang
Whalley, Lucy D
Walsh, Aron
Type
Journal Article
Abstract
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical to solar energy conversion. Solid-state diffusion, mediated by the transport of charged defects, is used for electrochemical energy storage. First-principles calculations of defects based on density functional theory have been widely used to complement, and even validate, experimental observations. In this 'quick-start guide', we discuss the best practice in how to calculate the formation energy of point defects in crystalline materials and analysis techniques appropriate to probe changes in structure and properties relevant across energy technologies.
Date Issued
2020-07-01
Date Acceptance
2020-06-26
Citation
The Journal of High Energy Physics, 2020, 2 (3), pp.1-8
URI
URL
DOI
ISSN
1029-8479
Publisher
IOP Publishing
Start Page
1
End Page
8
Journal / Book Title
The Journal of High Energy Physics
Volume
2
Issue
3
Copyright Statement
© 2020 The Author(s). Published by IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 license http://creativecommons.org/licenses/by/4.0/. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
License URL
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000569876000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Energy & Fuels
Materials Science, Multidisciplinary
Materials Science
point defect
carrier trapping
ion transport
materials modelling
density functional theory
ENERGY
Publication Status
Published
Article Number
ARTN 036001
Date Publish Online
2020-07-29