Interplay of TM and Ligand Density of States of Li-Ion Battery Cathode Materials and Its Implications on Structure and Spectroscopy

ORAL

Abstract

The field of rechargeable batteries has gained incredible attention due to Lithium-ion transition metal compounds and their attractive properties such as high energy density and low self-discharge. However, limitations still exist in optimizing cathode material design due to a lack of deep understanding of the physics behind processes that occur during delithiation and their implications on structure and electrochemistry. In this study, we analyze the interplay of TM and ligand orbitals and relative positioning of their density of states using a many-body cluster model. We also use the model to simulate spectroscopy to gain insight on how the interaction of the TM and ligand bands can lead to certain signature features in the spectra and how such features can be directly correlated to structural changes upon delithiation. By analyzing the connection between the simple single-electron picture of density of states and crucial processes that occur during delithiation, we aim to achieve a greater understanding of the fundamental physics of Li-ion cathode materials, in hopes of predicting novel, better performing Li-ion compounds.

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Presenters

  • Ilkyu Lee

    SLAC - Natl Accelerator Lab, Stanford Univ

Authors

  • Ilkyu Lee

    SLAC - Natl Accelerator Lab, Stanford Univ

  • Chunjing Jia

    Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, SLAC National Accelerator Laboratory, SIMIS, Stanford University, SLAC - Natl Accelerator Lab, Stanford University, Stanford Univ

  • Brian Moritz

    Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, SLAC - Natl Accelerator Lab, SLAC and Stanford University, SLAC National Accelerator Laboratory, Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory, SIMIS, Stanford University, Physics, Stanford University, Stanford Univ, SIMES, SLAC and Stanford University

  • Thomas Devereaux

    Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Stanford Univ, SLAC and Stanford University, SLAC National Accelerator Laboratory, SLAC - Natl Accelerator Lab, Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory, Stanford University, SIMIS, Stanford University, Physics, Stanford University, SLAC National Lab and Stanford University, SIMES, SLAC and Stanford University