A review on density functional theory–based study on two-dimensional materials used in batteries

Abstract

Lithium-ion batteries (LIBs) are surrounded by a wide range of applications in electric vehicles, mobile phones, and laptop charger. Although LIB has high energy and power density, however because of high cost, heating issues, dendrites formation, aging, and limited resources for LIBs, other metal ions batteries such as sodium, calcium, aluminium, and magnesium are also explored as a potential source for energy storage applications. With the increase in demand of batteries, investigations are in progress to build a high power and high energy density material. First-principles simulation study evaluates the structural properties, diffusive mobility, conductivity, and open circuit voltage for such electrode material at atomistic level. The simulation study supports in understanding and improving the properties of the material to increase their efficiency. The current review covers the introduction to metal-ion batteries with special focus on LIB. The importance and behavior of two-dimensional materials such as doped and non-doped graphene and its analogs, metal chalcogenides, and metal carbides in metal-ion batteries are evaluated. The review provides the basic understanding of the density functional theory–based first-principles parameters required for the evaluation of battery materials and their properties.