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Absolute energy level positions in tin- and lead-based halide perovskites

Author

Listed:
  • Shuxia Tao

    (Eindhoven University of Technology)

  • Ines Schmidt

    (University of Cologne)

  • Geert Brocks

    (Eindhoven University of Technology
    Computational Materials Science, Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente)

  • Junke Jiang

    (Eindhoven University of Technology)

  • Ionut Tranca

    (Eindhoven University of Technology)

  • Klaus Meerholz

    (University of Cologne)

  • Selina Olthof

    (University of Cologne)

Abstract

Metal halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in absorption or photoluminescence show rather good agreement for different compounds, the physical origins of these changes, namely the variations in valence and conduction band positions, are not well characterized. Here, we determine ionization energy and electron affinity values of all primary tin- and lead-based perovskites using photoelectron spectroscopy data, supported by first-principles calculations and a tight-binding analysis. We demonstrate energy level variations are primarily determined by the relative positions of the atomic energy levels of metal cations and halide anions and secondarily influenced by the cation-anion interaction strength. These results mark a significant step towards understanding the electronic structure of this material class and provides the basis for rational design rules regarding the energetics in perovskite optoelectronics.

Suggested Citation

  • Shuxia Tao & Ines Schmidt & Geert Brocks & Junke Jiang & Ionut Tranca & Klaus Meerholz & Selina Olthof, 2019. "Absolute energy level positions in tin- and lead-based halide perovskites," Nature Communications, Nature, vol. 10(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-10468-7
    DOI: 10.1038/s41467-019-10468-7
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    Cited by:

    1. Alex M. Ganose & David O. Scanlon & Aron Walsh & Robert L. Z. Hoye, 2022. "The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond," Nature Communications, Nature, vol. 13(1), pages 1-4, December.
    2. Pietro Caprioglio & Joel A. Smith & Robert D. J. Oliver & Akash Dasgupta & Saqlain Choudhary & Michael D. Farrar & Alexandra J. Ramadan & Yen-Hung Lin & M. Greyson Christoforo & James M. Ball & Jonas , 2023. "Open-circuit and short-circuit loss management in wide-gap perovskite p-i-n solar cells," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
    3. Gabriel J. Man & Chinnathambi Kamal & Aleksandr Kalinko & Dibya Phuyal & Joydev Acharya & Soham Mukherjee & Pabitra K. Nayak & Håkan Rensmo & Michael Odelius & Sergei M. Butorin, 2022. "A-site cation influence on the conduction band of lead bromide perovskites," Nature Communications, Nature, vol. 13(1), pages 1-10, December.

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