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Title: Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations
Authors: Ghosh, Biplab
Chakraborty, Sudip
Wei, Hao
Guet, Claude
Li, Shuzhou
Mhaisalkar, Subodh
Mathews, Nripan
Keywords: Engineering::Materials
Issue Date: 2017
Source: Ghosh, B., Chakraborty, S., Wei, H., Guet, C., Li, S., Mhaisalkar, S., & Mathews, N. (2017). Poor photovoltaic performance of Cs3Bi2I9 : an insight through first-principles calculations. The Journal of Physical Chemistry C, 121(32), 17062-17067. doi:10.1021/acs.jpcc.7b03501
Journal: The Journal of Physical Chemistry C
Abstract: 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.
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.7b03501
DOI (Related Dataset):
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:ERI@N Journal Articles

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