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Electronic structure, excitonic optical response, and defect stability of RbTlCl3 from first principles

Siddharth*, Vinod Kumar Solet, and Sudhir K. Pandey†

  • *Contact author: sid1391998@gmail.com
  • †Contact author: sudhir@iitmandi.ac.in
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APS Open Sci. 1, 000202 – Published 4 November, 2026

DOI: https://doi.org/10.1103/wtlj-147r

Abstract

Here, we present a detailed many-body ab initio study of the RbTlCl3 perovskite. The electronic and optical properties, both with and without spin-orbit coupling, have been calculated using density functional theory and many-body excited-state calculations. The band gap, which are indirect in nature, are found to be of 0.94 and 0.95 eV from Perdew, Burke, and Ernzerhof-based generalized gradient approximation exchange correlation functional with and without spin-orbit coupling, respectively. The optical properties have been computed using methods based on independent-particle approximation (IPA), IPA with scissor correction [independent quasiparticle approximation (IQPA)], local-field effects (LFEs) at random phase approximation level, and the Bethe-Salpeter equation (BSE). The estimated highest value of the imaginary part of the dielectric function using IQPA is ∼7 at 2 eV, which slightly decreases to ∼5.7 due to LFEs. Within the BSE, the peak value is obtained to be maximum at 1.6 eV with a magnitude of ∼10.8, which indicates the strong excitonic effect below the scissor-corrected direct gap. A large number of bright and dark bound excitons are found, where the binding energies of four main bound bright excitons are found to be in the range of 315–365 meV. The main bound bright exciton is localized (delocalized) in the reciprocal (real) space. Also, the spectroscopic limited maximum photovoltaic efficiency is estimated to be 15.4% for a 0.5 µm thin film. Finally, the positive phonon frequencies and thermodynamical stable region obtained for this perovskite indicate its dynamical and thermodynamical stability. Using thermodynamic formalism of chemical potentials, VCl (VTl) is identified as the most stable neutral point defect in Cl-poor (rich) environment. These findings reveal a significant excitonic effect in RbTlCl3 and provide valuable theoretical insights for discovering new potential photovoltaic materials within the inorganic perovskite family.

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APS Open Sci. 1, 000202– Published 4 November, 2026
Vol. 1
  • Received 25 August 2025
  • Revised 27 August 2026
  • Accepted 23 October 2026
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