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Bismuth Iodide Perovskite Materials for Solar Cell Applications: Electronic Structure, Optical Transitions and Directional Charge Transport
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
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2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, 29039-29046 p.Article in journal (Refereed) Published
Abstract [en]

Cesium and methylammonium bismuth iodides (Cs3Bi2I9 and MA(3)Bi(2)I(9)) are new low-toxic and air stable compounds in the perovskite solar cell family with promising characteristics. Here, the electronic structure and the nature of their optical transitions, dielectric constant, and charge carrier properties are assessed for photovoltaic applications with density functional theory (DFT) calculations and experiments. The calculated direct and indirect band gap values for Cs3Bi2I9 (2.17 and 2.0 eV) and MA(3)Bi(2)I(9) (2.17 and 1.97 eV) are found to be in good agreement with the experimental optical band gaps (2.2, 2.0 eV and 2.4, 2.1 eV for Cs3Bi2I9 and MA(3)Bi(2)I(9), respectively) estimated for solution-processed films. There is an error cancelation in the DFT calculated band gap similar to that for lead perovskites. However, fully relativistic DFT calculations indicate that the size of the spin orbit coupling (SOC) error cancelation for bismuth perovskite (0.5 eV) is less than for lead perovskite (1 eV), and other factors are therefore also important. Band structure calculations show high effective masses of the charge carriers along the c-axis but on the other hand lower electron effective mass in the a-b planes, revealing the interesting possibility for a directional charge transport. Calculations of dielectric constants, absorption coefficients, carrier effective masses, and exciton binding energies emphasize the fundamental differences between the lead and bismuth iodide perovskites and clarify the reasons behind the lower power conversion efficiency of bismuth iodide perovskite solar cells. Also the calculations show that the orientational disorder of the MA dipoles in the lattice has meaningful impacts on the near valence and conduction band edge of the electronic structure.

Place, publisher, year, edition, pages
2016. Vol. 120, 29039-29046 p.
National Category
Physical Chemistry Engineering and Technology
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-311576DOI: 10.1021/acs.jpcc.6b11745ISI: 000391160400016OAI: oai:DiVA.org:uu-311576DiVA: diva2:1060691
Funder
Swedish Energy AgencySwedish Research CouncilSwedish Research Council FormasSwedish National Infrastructure for Computing (SNIC), snic2015-6-65 snic2015-1-281
Available from: 2016-12-29 Created: 2016-12-29 Last updated: 2017-02-23Bibliographically approved

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Pazoki, MeysamJohansson, Malin B.Zhu, HuiminBroqvist, PeterEdvinsson, TomasBoschloo, GerritJohansson, Erik M. J.
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