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

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

Research output: Contribution to journalArticlepeer-review


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
Pages (from-to)1-7
Number of pages7
JournalJournal of Physics Energy
Issue number1
Publication statusPublished - 20 Nov 2018


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