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Poor Photovoltaic Performance of Cs3Bi2I9: An Insight through First-Principles Calculations
Nanyang Technol Univ ERI N, Energy Res Inst, Res Techno Plaza,X Frontier Block Level 5, Singapore 637553, Singapore;Nanyang Technol Univ, Interdisciplinary Grad Sch, 50 Nanyang Ave, Singapore 639798, Singapore.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
Nanyang Technol Univ, Sch Mat Sci & Engn, 50 Nanyang Ave, Singapore 639798, Singapore.
Nanyang Technol Univ ERI N, Energy Res Inst, Res Techno Plaza,X Frontier Block Level 5, Singapore 637553, Singapore;Nanyang Technol Univ, Sch Mat Sci & Engn, 50 Nanyang Ave, Singapore 639798, Singapore.
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2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 32, p. 17062-17067Article in journal (Refereed) Published
Abstract [en]

Bismuth-based halide perovskite derivatives have now attracted huge attention for photovoltaic (PV) applications after the unparalleled success of lead-based halide perovskites. However, the performances of PV devices based on these compounds are poor, despite theoretical predictions. In this Article, we have investigated the electronic structure and defect formation energies of Cs3Bi2I9 using density functional theory (DFT) calculations. The calculated electronic bandstructure indicates an indirect bandgap and high carrier effective masses. Our calculations reveal a large stability region for this compound; however, deep level defects are quite prominent. Even the varying chemical potentials from the stoichiometric region do not eliminate the presence of deep defects, ultimately limiting photovoltaic efficiencies.

Place, publisher, year, edition, pages
2017. Vol. 121, no 32, p. 17062-17067
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Physical Chemistry
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URN: urn:nbn:se:uu:diva-361252DOI: 10.1021/acs.jpcc.7b03501ISI: 000408179500004OAI: oai:DiVA.org:uu-361252DiVA, id: diva2:1250559
Available from: 2018-09-24 Created: 2018-09-24 Last updated: 2018-09-24Bibliographically approved

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Chakraborty, Sudip

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