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Electronic coupling between the unoccupied states of the organic and inorganic sublattices of methylammonium lead iodide: A hybrid organic-inorganic perovskite single crystal
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0001-9518-9405
Stockholm University, Faculty of Science, Department of Physics. Raja Ramanna Centre for Advanced Technology, India.
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Number of Authors: 142021 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 104, no 4, article id L041302Article in journal (Refereed) Published
Abstract [en]

Organic-inorganic halide perovskites have been intensively reinvestigated due to their applications, yet the optoelectronic function of the organic cation remains unclear. Through organic-selective resonant Auger electron spectroscopy measurements on well-defined single-crystal surfaces, we find evidence for electronic coupling in the unoccupied states between the organic and inorganic sublattices of the prototypical hybrid perovskite, which is contrary to the notion based on previous studies that the organic cation is electronically inert. The coupling is relevant for electron dynamics in the material and for understanding optoelectronic functionality.

Place, publisher, year, edition, pages
2021. Vol. 104, no 4, article id L041302
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-197075DOI: 10.1103/PhysRevB.104.L041302ISI: 000678811100009OAI: oai:DiVA.org:su-197075DiVA, id: diva2:1596988
Available from: 2021-09-23 Created: 2021-09-23 Last updated: 2022-11-29Bibliographically approved
In thesis
1. Modeling hybrid halide perovskites for solar cell applications: Simulations of electronic structure and X-ray spectroscopy
Open this publication in new window or tab >>Modeling hybrid halide perovskites for solar cell applications: Simulations of electronic structure and X-ray spectroscopy
2022 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Over the past 13 years, perovskites have become a very promising candidate in the search for cheap and effective photovoltaic materials for solar cells.  Perovskite solar cell power conversion efficiency has increased from 3.8% in 2009 to over 25% by late 2022, rivaling that of crystalline silicon cells, and there are a variety of potential chemical compositions that provide a range of materials to investigate.  However, there are still questions about the specific role of all the different chemical components in the material and how they influence its efficiency.  This thesis aims to investigate the effect of material composition and structure through electronic structure calculations and theoretical X-ray absorption and X-ray photoelectron spectroscopy, with comparison to experimental spectra.  Herein, studies on the prototypical hybrid halide perovskite methylammonium lead triiodide (CH3NH3PbI3) are presented and compared among materials with various differences: structural/elemental changes in the case of its precursor methylammonium iodide (CH3NH3I), halide substitution in the case of methylammonium lead tribromide (CH3NH3PbBr3), or organic cation substitution in the case of formamidinium lead triiodide (CH(NH2)2PbI3).

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2022. p. 54
Keywords
Solar cells, perovskites, computational chemistry, simulations, electronic structure, density functional theory, X-ray spectroscopy
National Category
Atom and Molecular Physics and Optics
Research subject
Chemical Physics
Identifiers
urn:nbn:se:su:diva-211949 (URN)978-91-8014-114-7 (ISBN)978-91-8014-115-4 (ISBN)
Public defence
2023-01-13, Lärosal 14, Albano Hus 2, Albanovägen 18, Stockholm, 10:00 (English)
Opponent
Supervisors
Funder
Swedish Energy Agency, 2017-006797
Available from: 2022-12-20 Created: 2022-11-29 Last updated: 2022-12-12Bibliographically approved

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