Electronic transport in titanium carbide MXenes from first principles

Abstract: We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on the electrical conductivity, and show that the changes in conductivity can be explained by the squared velocity density of the electronic state, as well as their phonon scattering lifetime. We also compare the solution of the iterative Boltzmann transport equation (IBTE) to different linearized solutions, namely, the self-energy relaxation time approximation (SERTA) and the momentum relaxation time approximation (MRTA), and we show that the SERTA significantly underestimates the electrical conductivity while the MRTA yields results in better agreement with the IBTE. We compute from first principles the electronic, vibrational, and transport properties of four known MXenes: Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on the electrical conductivity, and show that the changes in conductivity can be explained by the squared velocity density of the electronic state, as well as their phonon scattering lifetime. We also compare the solution of the iterative Boltzmann transport equation (IBTE) to different linearized solutions, namely, the self-energy relaxation time approximation (SERTA) and the momentum relaxation time approximation (MRTA), and we show that the SERTA significantly underestimates the electrical conductivity while the MRTA yields results in better agreement with the IBTE. The computed monolayer conductivity at 300K is in reasonable agreement with reported experimental measurements.