Quick-start guide for first-principles modelling of semiconductor interfaces

Ji Sang Park, Young Kwang Jung, Keith T. Butler, Aron Walsh

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9 Citations (Scopus)


Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and algorithms mean that first-principles models of interfacial processes in realistic systems are now possible using accurate approaches such as density functional theory. In this ‘quick-start guide’, we discuss the best practice in how to construct atomic models between two materials and analysis techniques appropriate to probe changes in local bonding and electronic band offsets. A number of examples are given related to perovskite solar cells.

Original languageEnglish
Article number016001
JournalJPhys Energy
Issue number1
Publication statusPublished - 2019 Jan

Bibliographical note

Funding Information:
The research was funded by the Royal Society and the EU Horizon2020 Framework (STARCELL, grant no. 720907). This work also received support from the Faraday Institution (www.faraday.ac.uk), grant number EP/ S003053/1.

Publisher Copyright:
© 2018 The Author(s). Published by IOP Publishing Ltd.

All Science Journal Classification (ASJC) codes

  • Energy(all)
  • Materials Chemistry
  • Materials Science (miscellaneous)


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