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

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

doi:10.1088/2515-7655/aad928

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

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

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

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 language	English
Article number	016001
Journal	JPhys Energy
Volume	1
Issue number	1
DOIs	https://doi.org/10.1088/2515-7655/aad928
Publication status	Published - 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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10.1088/2515-7655/aad928

Cite this

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

Abstract

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