Relativistic electronic structure and band alignment of BiSI and BiSeI: Candidate photovoltaic materials

Alex M. Ganose, Keith T. Butler, Aron Walsh, David O. Scanlon

Research output: Contribution to journalArticlepeer-review

105 Citations (Scopus)


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 languageEnglish
Pages (from-to)2060-2068
Number of pages9
JournalJournal of Materials Chemistry A
Issue number6
Publication statusPublished - 2016

Bibliographical note

Funding Information:
This work made use of the ARCHER UK National Supercomputing Service (, via our membership of the UK''s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202) and the UCL Legion HPC Facility (Legion@UCL). The work at UCL was supported by EPSRC (EP/N01572X/1). The work at Bath was supported by the ERC (Grant no. 277757) and the EPSRC (Grant no. EP/K016288/ 1, EP/L017792/1 and EP/M009580/1). DOS acknowledges support from the SUPERSOLAR Solar Energy Hub (EP/J017361/ 1) for the provision of a flexible funding call award. AMG acknowledges Diamond Light Source for the co-sponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modelling and Materials Science (EP/L015862/1).

Publisher Copyright:
© The Royal Society of Chemistry 2016.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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