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Influence of interstitial Li on the electronic properties of LixCsPbI3 for photovoltaic and battery applications

Wei Wei1,2, Julian Gebhardt2, Daniel F. Urban2,3, and Christian Elsässer1,2,3,*

  • *Contact author: christian.elsaesser@iwm.fraunhofer.de
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Phys. Rev. B 112, 245103 – Published 1 December, 2025

DOI: https://doi.org/10.1103/nvxh-kwzt

Abstract

The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we examine the stability of Li ions intercalated in a CsPbI3 perovskite and their effect on the electronic structure of LixCsPbI3 compounds using first-principles density functional theory. Our simulations demonstrate that the insertion of Li at concentrations up to x=1 into CsPbI3 perovskite is energetically possible. Moreover, we identify that the distortion of the Pb-I octahedra has the strongest impact on the change in the electronic band gap. Specifically, an increase in the amount of intercalated Li causes larger structural distortions, which in turn lead to an increasing band gap as a function of the Li content.

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Phys. Rev. B 112, 245103– Published 1 December, 2025
  • Received 27 March 2024
  • Revised 26 September 2025
  • Accepted 12 November 2025
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