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Enhancement of electrochemical performance of monolayer SnS2 for Li/Na-ion batteries through a sulphur vacancy : a DFT study
Various transition metal dichalcogenides materials have been investigated from bulk to monolayer phases for different
advanced technological applications. Tin disulfide monolayer offers advantages as an anode material for Li/Na-ion batteries,
although it cannot be considered ideal for direct exploitation. We systematically performed a comparative study of the
adsorption and diffusion behaviour of Li/Na on a pristine SnS2 monolayer and on a SnS2 monolayer with S-vacancy for
enhancement of electrochemical performance, using density functional theory approach. Although all the adsorption sites
are exothermic, it was established that Li/Na adatoms mostly prefer to bind strongly on SnS2 monolayer with S-vacancy but
avoiding the S-vacancy site. It was established that avoiding the S-vacancy site along the path, excellent diffusion barriers of
0.19 eV for Li and 0.13 eV for Na were achieved, suggesting possible ultrafast charge/discharge rate. Due to reduced molar
mass, the SnS2 monolayer with S-vacancy has a slightly higher storage capacity than its pristine counterparts for both Li
and Na adatoms. The obtained open circuit voltage values are within the range of 0.25–3.00 V assuring that the formation
of dendrites can surely be averted for the envisaged battery operation. Understanding the effects of an S-vacancy on the
electrochemical properties of Li/Na on the SnS2 monolayer allows us to consider possible improvements to energy storage
devices that can be applied as a result of improved anode material.
Description:
DATA AVAILABILITY : The datasets generated during and/or analysed during
the current study are available from the corresponding author on
reasonable request.