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Controlling Excitons in Quasi-1D Perovskites by Dielectric Screening and Connectivity

Kostas Fykouras and Linn Leppert*

  • *Contact author: l.leppert@utwente.nl
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PRX Energy 4, 043004 – Published 16 October, 2025

DOI: https://doi.org/10.1103/5332-z74l

Abstract

Reducing the dimensionality of metal-halide perovskites enhances quantum and dielectric confinement, enabling tunable excitonic properties. In one dimension, the arrangement of metal-halide octahedra in chains with corner-, edge-, or face-sharing connectivity allows for additional structural flexibility. This not only expands material design possibilities but also reflects quasi-one-dimensional motifs that arise during perovskite formation but are poorly understood. Using first-principles many-body perturbation theory within the GW and Bethe-Salpeter equation framework, we provide a comprehensive picture of how one-dimensional confinement, octahedral connectivity and dielectric screening affect optical absorption and exciton photophysics in these materials. Our calculations reveal that increasing octahedral connectivity leads to increased exciton binding and complex, anisotropic optical signatures. However, in experimentally synthesized organic-inorganic systems, pronounced dielectric screening effects can reduce exciton binding energies by several hundred meV, altering these trends. These findings offer insights and design principles for excitonic properties, and aid the interpretation of optical experiments on one-dimensional perovskites.

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This study explores how the structure and environment of quasi-one-dimensional perovskites affect how they absorb light and form excitons, the bound pairs of electrons and holes that are key to light-based technologies. Quasi-1D perovskites are promising for solar cells, LEDs, and other energy devices, and they are also thought to play a role in the formation of well-established halide perovskite solar cell materials. However, their optoelectronic behavior is complex and hard to predict by experiments alone due to competing factors that influence how these materials respond to light. Here, the authors use advanced computer simulations based on fundamental quantum mechanics and electrostatics to show how subtle changes in structure or environment can dramatically alter the materials' optical properties. These findings offer new design rules for tailoring material performance and may provide insight into what happens during halide perovskite thin-film fabrication.

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PRX Energy 4, 043004– Published 16 October, 2025
  • Received 26 June 2025
  • Revised 4 September 2025
  • Accepted 24 September 2025
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