PNNL

Abstract

With a goal of developing a Si-based anode for Mg-ion Battery (MIB) that is both efficient and compatible with current semiconductor industry, the current research utilized classical Molecular Dynamics (MD) simulation in investigating the intercalation of a Mg2+ ion under external electric field (E-field) in a 2D bilayer silicene anode (BSA). Our simulation shows that, there exists an optimum E-field value in the range of 0.2-0.4V/ Å for Mg2+ intercalation in BSA. To study the effect of E-field on Mg2+ ion, an exhaustive spread of investigations was carried out under different boundary conditions, including calculations of mean square displacement (MSD), interaction energy, radial distribution function (RDF), trajectory of ion. Our results show that, Mg2+ ion forms stable bond with Si in BSA. This observation highlights the suitability of utilizing a BSA system for storing the Mg species for a prolonged period of time. The results of this work also suggest that BSA does not undergo drastic structural changes during the charging cycles and remains stable under ~293K temperature, further solidifying strong motivation for its use as a suitable electrode material.