Electronic Transport in two-dimensional 2D-MXenes for Energy Storage*

One of the main scientific challenges in facing the world energy crisis is the efficient storage of renewable energy. To thisend, materials science relies increasingly on two-dimensional (2D) materials for the development of high-efficiency devices.MXenes, anewfamily of 2D-transition metal carbides, nitridesand carbonitrides,with a general formula of Mn+1XnTx, have gainedgreat research attention in the energy storage devices, dueto their excellent electrical conductivity. In order to assist the design of supercapacitorselectrodes based on these materials, we investigate the structural, electronic and vibrational propertiesof pristine(Ti3C2) andfunctionalized MXenes(Ti3C2F2, Ti3C2(OH)2 and Ti2CF2)using first-principles calculations. Our goalisto understand how their electronic transport propertiesdepends on their morphology, chemical composition and surface termination,using density functional theory (DFT), density functional perturbation theory (DFPT)and the linearized Boltzmann transport equation (BTE). In this work, we will discuss the results and identifywhichone of theMXenes provide the higher electrical conductivity. This approach will pavea new way to design MXenes-based electrodesmaterials for energy storage applications