Understanding the alkali interaction with the organic functional groups is significant for molecular-level design of potential anode materials. In this work, we investigate the chemical and electronic interactions between Li and PTCDA/PTCDI during the deposition processes. The change of molecular electronic structures has been studied by X-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), synchrotron-based near edge X-ray absorption fine structure (NEXAFS), and corroborated by density functional theory (DFT) calculations.

Mechanism study of lithium storage in organic semiconductor based electrode materials

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ACS Fall 2022

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