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Single-orbital tight-binding model for chiral one-dimensional hybrid organic-inorganic lead halide perovskites

Yuya Ominato1,*, Tetsuya Furukawa2, Ayumi Ishii3, and Tetsuaki Itou4

  • *Contact author: ominato@aoni.waseda.jp
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Phys. Rev. Research 8, 043017 – Published 7 October, 2026

DOI: https://doi.org/10.1103/vw7v-y192

Abstract

We present a single-orbital tight-binding model for the low-energy electronic states of the chiral one-dimensional hybrid organic-inorganic lead halide perovskite (R/S−PEA)PbI3. The model is constructed from a single effective orbital on each of the four symmetry-related sites in the primitive unit cell and incorporates layer, in-plane sublattice, and spin degrees of freedom. With separate parameter sets for the conduction and valence bands, the effective Hamiltonian reproduces the overall band dispersions obtained from density-functional-theory calculations and quantitatively captures the spin splittings near the band edges. It also captures the leading spin-polarization patterns of the Bloch states, showing that the band-edge spin splitting and spin polarization are encoded in a small number of symmetry-adapted spin-dependent hopping terms. We further analyze the accidental degeneracies of the effective Hamiltonian using screw eigenvalues and antiunitary operators. This analysis separates accidental degeneracies originating from the restricted term content of the effective Hamiltonian from degeneracies enforced by nonsymmorphic screw symmetries and time-reversal symmetry. The present model provides a symmetry-transparent starting point for understanding the band-edge electronic structure of chiral lead halide perovskites and for analyzing optical, spin, and transport responses in this class of materials.

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Phys. Rev. Research 8, 043017– Published 7 October, 2026
  • Received 15 July 2026
  • Accepted 1 September 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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