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Experimental and Theoretical Core Level and Valence Band Analysis of Clean Perovskite Single Crystal Surfaces
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-1671-9979
Uppsala Univ, Dept Phys & Astron, Div Xray Photon Sci, Condensed Matter Phys Energy Mat, Box 516, SE-75120 Uppsala, Sweden..
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
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2022 (English)In: Small, ISSN 1613-6810, E-ISSN 1613-6829, Vol. 18, no 13, article id 2106450Article in journal (Refereed) Published
Abstract [en]

A detailed understanding of the surface and interface properties of lead halide perovskites is of interest for several applications, in which these materials may be used. To develop this understanding, the study of clean crystalline surfaces can be an important stepping stone. In this work, the surface properties and electronic structure of two different perovskite single crystal compositions (MAPbI(3) and Cs(x)FA(1-)(x)PbI(3)) are investigated using synchrotron-based soft X-ray photoelectron spectroscopy (PES), molecular dynamics simulations, and density functional theory. The use of synchrotron-based soft X-ray PES enables high surface sensitivity and nondestructive depth-profiling. Core level and valence band spectra of the single crystals are presented. The authors find two carbon 1s contributions at the surface of MAPbI(3) and assign these to MA(+) ions in an MAI-terminated surface and to MA(+) ions below the surface. It is estimated that the surface is predominantly MAI-terminated but up to 30% of the surface can be PbI2-terminated. The results presented here can serve as reference spectra for photoelectron spectroscopy investigations of technologically relevant polycrystalline thin films, and the findings can be utilized to further optimize the design of device interfaces.

Place, publisher, year, edition, pages
Wiley , 2022. Vol. 18, no 13, article id 2106450
Keywords [en]
molecular dynamics, perovskite single crystals, soft X-ray photoelectron spectroscopy, synchrotron radiation, Z+1 calculation
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URN: urn:nbn:se:kth:diva-311911DOI: 10.1002/smll.202106450ISI: 000751394300001PubMedID: 35122466Scopus ID: 2-s2.0-85124454289OAI: oai:DiVA.org:kth-311911DiVA, id: diva2:1666576
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QC 20220609

Available from: 2022-06-09 Created: 2022-06-09 Last updated: 2023-12-04Bibliographically approved

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Garcia Fernandez, AlbertoKamal, ChinnathambiSloboda, TamaraKammlander, BirgitMan, Gabriel J.Rensmo, HåkanCappel, Ute B.
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