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Electronic Structure of CH3NH3PbX3 Perovskites: Dependence on the Halide Moiety
Stockholm University, Faculty of Science, Department of Physics.
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 4, 1818-1825 p.Article in journal (Refereed) Published
Abstract [en]

A combination of measurements using photoelectron spectroscopy and calculations using density functional theory (DFT) was applied to compare the detailed electronic structure of the organolead halide perovskites CH3NH3PbI3 and CH3NH3PbBr3. These perovskite materials are used to absorb light in mesoscopic and planar heterojunction solar cells. The Pb 4f core level is investigated to get insight into the chemistry of the two materials. Valence level measurments are also included showing a shift of the valence band edges where there is a higher binding energy of the edge for the CH3NH3PbBr3 perovskite. These changes are supported by the theoretical calculations which indicate that the differences in electronic structure are mainly caused by the nature of the halide ion rather than structural differences. The combination of photoelectron spectroscopy measurements and electronic structure calculations is essential to disentangle how the valence band edge in organolead halide perovskites is governed by the intrinsic difference in energy levels of the halide ions from the influence of chemical bonding.

Place, publisher, year, edition, pages
2015. Vol. 119, no 4, 1818-1825 p.
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-115454DOI: 10.1021/jp509460hISI: 000348753000024OAI: diva2:798680


Available from: 2015-03-27 Created: 2015-03-24 Last updated: 2015-03-27Bibliographically approved

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Jena, Naresh K.Odelius, Michael
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