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

6 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)

Access to Document

10.1088/2515-7655/aad928

Fingerprint Dive into the research topics of 'Quick-start guide for first-principles modelling of semiconductor interfaces'. Together they form a unique fingerprint.

Cite this

@article{838b431680614f4a92fb30c16c88f8f5,

title = "Quick-start guide for first-principles modelling of semiconductor interfaces",

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 {\textquoteleft}quick-start guide{\textquoteright}, 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.",

author = "Park, {Ji Sang} and Jung, {Young Kwang} and Butler, {Keith T.} and Aron Walsh",

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: {\textcopyright} 2018 The Author(s). Published by IOP Publishing Ltd.",

year = "2019",

month = jan,

doi = "10.1088/2515-7655/aad928",

language = "English",

volume = "1",

journal = "JPhys Energy",

issn = "2515-7655",

number = "1",

}

TY - JOUR

T1 - Quick-start guide for first-principles modelling of semiconductor interfaces

AU - Park, Ji Sang

AU - Jung, Young Kwang

AU - Butler, Keith T.

AU - Walsh, Aron

N1 - 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.

PY - 2019/1

Y1 - 2019/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85094086791&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85094086791&partnerID=8YFLogxK

U2 - 10.1088/2515-7655/aad928

DO - 10.1088/2515-7655/aad928

M3 - Article

AN - SCOPUS:85094086791

VL - 1

JO - JPhys Energy

JF - JPhys Energy

SN - 2515-7655

IS - 1

M1 - 016001

ER -

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

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Cite this