Journal article

Publication year: 2023

Journal: ChemPlusChem

Volume number: 88

Issue number: 6

ISSN: 2192-6506

Open access status: Gold

DOI Link: https://doi.org/10.1002/cplu.202200403

Publisher: Wiley

Abstract: 
Lead-free heavy halogenido metalates are currently under intense investigation, as they show similarly promising semiconducting properties as their famous but toxic lead relatives. A major interest in this regard is the understanding and control of optical properties with the goal of designing highly efficient photoconducting materials. Here, we present two isostructural iodido pentelates (Hpyz)(3)E2I9 center dot 2H(2)O (pyz=pyrazine; E=Sb, Bi). Both compounds are stable up to 100 degrees C. We observe an inverted order of band gap sizes, 1.91 eV and 1.98 eV for the antimony and bismuth compound, respectively, compared to similar pairs of compounds. We use DFT calculations to confirm that this surprising finding can be traced back to the presence of charge transfer excitations in both compounds.

Harvard Citation style: Möbs, J., Stuhrmann, G., Wippermann, S. and Heine, J. (2023) Optical Properties and Metal-Dependent Charge Transfer in Iodido Pentelates, ChemPlusChem, 88(6), Article e202200403. https://doi.org/10.1002/cplu.202200403

APA Citation style: Möbs, J., Stuhrmann, G., Wippermann, S., & Heine, J. (2023). Optical Properties and Metal-Dependent Charge Transfer in Iodido Pentelates. ChemPlusChem. 88(6), Article e202200403. https://doi.org/10.1002/cplu.202200403