Abstract
Bismuth-based solar absorbers are of interest due to similarities in the chemical properties of bismuth halides and the exceptionally efficient lead halide hybrid perovskites. Whilst they both experience the same beneficial relativistic effects acting to increase the width of the conduction band, bismuth is non-toxic and non-bioaccumulating, meaning the impact of environmental contamination is greatly reduced. Here, we use hybrid density functional theory, with the addition of spin orbit coupling, to examine two candidate bismuth containing photovoltaic absorbers, BiSI and BiSeI, and show that they possess electronic structures suitable for photovoltaic applications. Furthermore, we calculate band alignments against commonly used hole transporting and buffer layers, which indicate band misalignments are likely to be the source of the poor efficiencies reported for devices containing these materials. Based on this we have suggested alternative device architectures expected to result in improved power conversion efficiencies.
Original language | English |
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Pages (from-to) | 2060-2068 |
Number of pages | 9 |
Journal | Journal of Materials Chemistry A |
Volume | 4 |
Issue number | 6 |
Early online date | 14 Jan 2016 |
DOIs | |
Publication status | Published - 14 Feb 2016 |
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Relativistic electronic structure and band alignment of BiSI and BiSeI : candidate photovoltaic materials. / Ganose, Alex M.; Butler, Keith T.; Walsh, Aron; Scanlon, David O.
In: Journal of Materials Chemistry A, Vol. 4, No. 6, 14.02.2016, p. 2060-2068.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Relativistic electronic structure and band alignment of BiSI and BiSeI
T2 - candidate photovoltaic materials
AU - Ganose, Alex M.
AU - Butler, Keith T.
AU - Walsh, Aron
AU - Scanlon, David O.
PY - 2016/2/14
Y1 - 2016/2/14
N2 - Bismuth-based solar absorbers are of interest due to similarities in the chemical properties of bismuth halides and the exceptionally efficient lead halide hybrid perovskites. Whilst they both experience the same beneficial relativistic effects acting to increase the width of the conduction band, bismuth is non-toxic and non-bioaccumulating, meaning the impact of environmental contamination is greatly reduced. Here, we use hybrid density functional theory, with the addition of spin orbit coupling, to examine two candidate bismuth containing photovoltaic absorbers, BiSI and BiSeI, and show that they possess electronic structures suitable for photovoltaic applications. Furthermore, we calculate band alignments against commonly used hole transporting and buffer layers, which indicate band misalignments are likely to be the source of the poor efficiencies reported for devices containing these materials. Based on this we have suggested alternative device architectures expected to result in improved power conversion efficiencies.
AB - Bismuth-based solar absorbers are of interest due to similarities in the chemical properties of bismuth halides and the exceptionally efficient lead halide hybrid perovskites. Whilst they both experience the same beneficial relativistic effects acting to increase the width of the conduction band, bismuth is non-toxic and non-bioaccumulating, meaning the impact of environmental contamination is greatly reduced. Here, we use hybrid density functional theory, with the addition of spin orbit coupling, to examine two candidate bismuth containing photovoltaic absorbers, BiSI and BiSeI, and show that they possess electronic structures suitable for photovoltaic applications. Furthermore, we calculate band alignments against commonly used hole transporting and buffer layers, which indicate band misalignments are likely to be the source of the poor efficiencies reported for devices containing these materials. Based on this we have suggested alternative device architectures expected to result in improved power conversion efficiencies.
UR - http://www.scopus.com/inward/record.url?scp=84957991731&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1039/c5ta09612j
UR - http://dx.doi.org/10.1039/c5ta09612j
U2 - 10.1039/c5ta09612j
DO - 10.1039/c5ta09612j
M3 - Article
VL - 4
SP - 2060
EP - 2068
JO - Journal of Materials Chemistry A
JF - Journal of Materials Chemistry A
SN - 2050-7488
IS - 6
ER -