Electronic transport in two-dimensional MXenes for energy storage*

MXenes are a large family of two-dimensional transition metal carbides and carbonitrades, which is attracting great research attention in the energy storage devices, including supercapacitor, due to their excellent electrical conductivity. In order to assist the design of supercapacitor electrodes based on these materials, we study the electronic conductivity of selected MXenes from first principles, and we aim to understand how their conductivity depends on their chemical composition and surface termination. We use the Abinit software to perform first-principles calculations. First, the total energy, the electronic banecutsmd structure and the density of state (DOS) are investigated using density functional theory (DFT). Second, we employed density functional perturbation theory (DFPT) to obtain the phonon band structure and electron-phonon coupling. Finally, we solve the linearized Boltzmann equation in order to obtain the phonon-limited electronic mobility. We will show preliminary results for Ti3C2F2 and Ti3C2(OH)2.