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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16 Scopus citations


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
StatePublished - Jan 2019

Bibliographical note

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


  • Density functional theory
  • Interfaces
  • Semiconductors


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