Computational Study of Li2SnO3 and Li2SnS3

First principles simulations were used to study Li ion mobilities in Li₂SnO₃ and Li₂SnS₃.  These simulations determined the activation energies (E_a) for Li ion migration primarily considering the vacancy mechanism; calculations for the interstitial mechanism are ongoing.  Experimental values for E_a  are available for each material [1, 2 ]. For over a decade,  Li₂SnO₃ has been of interest as a promising anode material.  It is known that when lithiated, Li₂SnO₃ will undergo an irreversible decomposition to Li₂O and  SnLi_x alloys [3].  The residual Li₂O matrix is said to stabilize the volume change during charging/discharging of the SnLi_x anode [4]. It is of primary interest to investigate both Li₂SnO₃  and Li₂SnS₃ for these properties using simulations.

Acknowledgments

            The computational portion of this work was supported by NSF grant DMR-1105485. Computations were performed on the Wake Forest University DEAC cluster, a centrally managed resource with support provided in part by the University.

References

[1]   J. A. Brant et al,   Chemistry of Materials 27, 189-196 (2015)

[2]   L. P. Teo et al,    Ionics 18, 655–665 (2012)

[3] I. A. Courtney and J. R. Dahn,  J Electrochem. Soc. 144, 2045–2052 (1997)

[4] D.W. Zhang et al,  Journal of Alloys and Compounds 415, 229–233  (2006)