Influence of interstitial Li on the electronic properties of Li_xCsPbI_3 for photovoltaic and battery applications
arxiv(2024)
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
CsPbI_3 perovskite and their effect on the electronic structure of
Li_xCsPbI_3 compounds using first-principles density functional theory. Our
simulations demonstrate that the insertion of Li at concentrations up to x =
1 into CsPbI_3 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 function of the Li content.
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