Three-Dimensional Silicene-Based Materials: A Universal Anode for Monovalent and Divalent Ion Batteries

Abstract

In the pursuit of renewable energy storage technologies, ion batteries are intended to play a decisive role in accomplishing the energy requirements of the modern world. Herein, we theoretically designed porous three-dimensional (3D) allotropes of silicene (termed 3D- ortho-silicene and 3D- monosilicene ); these new 3D- silicenes exhibit stable structures, high porosities, conductive natures, and the high uptake of monovalent and multivalent ions. Owing to the unique 3D porous inner skeleton, small mass density, and inherent conductivity, both 3D- ortho-silicene and 3D- monosilicene materials indicate marvelous potential as anode materials. Importantly, 3D porous silicene structures exhibit high theoretical capacities in the range 718–1117 mAh g –1 with high average potentials and extremely low volume expansion during the charge and discharge processes for lithium and calcium ions. This contribution not only expands the family of 3D- silicene allotropes but also predicts their electrochemical performances for ion batteries.