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Computational Materials Discovery
Edited by
Artem R Oganov;
Artem R Oganov
Skolkovo Institute of Science and Technology, Russia
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Gabriele Saleh;
Gabriele Saleh
Moscow Institute of Physics and Technology, Russia
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Alexander G Kvashnin
Alexander G Kvashnin
Skolkovo Institute of Science and Technology, Russia
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Hardback ISBN:
978-1-78262-961-0
PDF ISBN:
978-1-78801-012-2
EPUB ISBN:
978-1-78801-562-2
Special Collection:
2018 ebook collection
No. of Pages:
456
Published online:
30 Oct 2018
Published in print:
02 Nov 2018
Book Chapter
Chapter 6: Computational Design of Photovoltaic Materials
By
Keith T. Butler
;
Keith T. Butler
Department of Chemistry, University of Bath
Bath BA2 7AY
UK
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Daniel W. Davies
;
Daniel W. Davies
Department of Chemistry, University of Bath
Bath BA2 7AY
UK
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Aron Walsh
Aron Walsh
Department of Materials Science and Engineering, Yonsei University
Seoul 03722
Korea
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Published:30 Oct 2018
-
Special Collection: 2018 ebook collection
Page range:
176 - 197
Citation
K. T. Butler, D. W. Davies, and A. Walsh, in Computational Materials Discovery, ed. A. R. Oganov, G. Saleh, and A. G. Kvashnin, The Royal Society of Chemistry, 2018, ch. 6, pp. 176-197.
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Design principles are outlined for developing new materials that enable sustainable solar energy conversion through light-to-electricity conversion in photovoltaic devices. Important physical descriptors that are accessible from first-principles simulations include optical absorption, electrical conductivity, work-functions, thermodynamic stability, and defect tolerance.
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