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@article{Park:2018:2515-7655/aad928,
author = {Park, J-S and Jung, Y-K and Butler, KT and Walsh, A},
doi = {2515-7655/aad928},
journal = {JPhys Energy},
title = {Quick-start guide for first-principles modelling of semiconductor interfaces},
url = {http://dx.doi.org/10.1088/2515-7655/aad928},
volume = {1},
year = {2018}
}

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TY  - JOUR
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.
AU  - Park,J-S
AU  - Jung,Y-K
AU  - Butler,KT
AU  - Walsh,A
DO  - 2515-7655/aad928
PY  - 2018///
SN  - 2515-7655
TI  - Quick-start guide for first-principles modelling of semiconductor interfaces
T2  - JPhys Energy
UR  - http://dx.doi.org/10.1088/2515-7655/aad928
UR  - http://iopscience.iop.org/article/10.1088/2515-7655/aad928
UR  - http://hdl.handle.net/10044/1/65358
VL  - 1
ER  -

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