A spectroscopic descriptor of the link between lattice distortion and voltage in Li battery materials.

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline LixCoO2 samples shows that the spectra are dominated by the contribution of the O-2p redox orbital. We identify a distinct signature of d-orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor based on Compton spectra for monitoring d kinetics for lithiation range with improved conductivity an the electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials.

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Polycrystalline Cu2ZnSnS4 films were prepared by thermal treatment of stacked Sn/Zn/Cu metallic precursors in the presence of diethyl sulfide, which is a less hazardous sulfur source than H2S gas. The effect of the hydrogen partial pressure on the crystal phases present in the films was investigated. It was found that sulfur and carbon atoms play an important role in film growth. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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