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.

Details

Title
Quick-start guide for first-principles modelling of semiconductor interfaces
Author
Ji-Sang, Park 1   VIAFID ORCID Logo  ; Young-Kwang, Jung 2   VIAFID ORCID Logo  ; Butler, Keith T 3   VIAFID ORCID Logo  ; Walsh, Aron 4   VIAFID ORCID Logo 

1  Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom 
2  Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Republic of Korea 
3  ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxfordshire OX11 0QX, United Kingdom 
4  Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom; Department of Materials Science and Engineering, Yonsei University, Seoul 03722, Republic of Korea 
Publication year
2019
Publication date
Jan 2019
Publisher
IOP Publishing
e-ISSN
25157655
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1088/2515-7655/aad928
ProQuest document ID
2547585763
Copyright
© 2019. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.