Journal Article

PUBDB-2025-00091

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Foreword to the special virtual issue dedicated to the proceedings of the PhotonMEADOW2023 Joint Workshop

Plönjes, E. (Corresponding author)DESY* ; Grünert, J. ; Juranić, P. ; Tiedtke, K.XFEL.EU*DESY* ; Zangrando, M.

2024
Wiley-Blackwell [Erscheinungsort nicht ermittelbar]

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Please use a persistent id in citations: doi:10.1107/S1600577524008816  doi:10.3204/PUBDB-2025-00091

Abstract: X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. The proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.

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Contributing Institute(s):

1. FLASH Photonen-Diagnose und Steuerungen (FS-FLASH-D)
2. FLASH Photonen-Strahlführungen und Optiken (FS-FLASH-B)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. IRUVX-PP - Preparatory Phase of the IRUVX-FEL Consortium (211285) (211285)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2024

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