title: Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications.
abstract: Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g(-1) for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures.
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia. udo.schwingenschlogl@kaust.edu.sa.
authors.forename: Jiajie
authors.initials: J
authors.lastname: Zhu
authors.affiliation: Department of Materials, Imperial College, London SW7 2AZ, UK. alexander.chroneos@imperial.ac.uk and Faculty of Engineering and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK.
authors.forename: Alexander
authors.initials: A
authors.lastname: Chroneos
authors.affiliation: King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia. udo.schwingenschlogl@kaust.edu.sa.
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl