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

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

21 Scopus citations

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
State	Published - Jan 2019
Externally published	Yes

Keywords

Density functional theory
Interfaces
Semiconductors

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1088/2515-7655/aad928

Cite this

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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.",

keywords = "Density functional theory, Interfaces, Semiconductors",

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

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AU - Jung, Young Kwang

AU - Butler, Keith T.

AU - Walsh, Aron

PY - 2019/1

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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.

KW - Density functional theory

KW - Interfaces

KW - Semiconductors

UR - https://www.scopus.com/pages/publications/85094086791

U2 - 10.1088/2515-7655/aad928

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JO - JPhys Energy

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IS - 1

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ER -

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

Abstract

Keywords

UN SDGs

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