Quick-start guide for first-principles modelling of point defects in crystalline materials

Sunghyun Kim, Samantha N. Hood, Ji Sang Park, Lucy D. Whalley, Aron Walsh

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


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.

Original languageEnglish
Article number036001
JournalJPhys Energy
Issue number3
StatePublished - Jul 2020

Bibliographical note

Publisher Copyright:
© 2020 The Author(s). Published by IOP Publishing Ltd


  • Carrier trapping
  • Density functional theory
  • Ion transport
  • Materials modelling
  • Point defect


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