Order-Nelectron transport calculations from ballistic to diffusive regimes by a time-dependent wave-packet diffusion method: Application to transport properties of carbon nanotubes

We present an order-N [O(N)] calculation method for the quantum electron transport of huge systems up to 80 million atoms. Based on the linear-response Kubo-Greenwood formula, we calculate the conductance through time-dependent diffusion coefficients using the time-dependent wave-packet diffusion approach, which treats the electron wave-packet motion with an O(N) and very high-speed calculation. Combining with molecular-dynamics simulations, we can study the temperature dependence of electron transport properties of materials from atomistic viewpoints from ballistic to diffusive regimes. We apply the present calculation method to transport of the carbon nanotubes (CNTs) with various lengths at various temperatures. In metallic CNTs, the mean-free paths are in good agreements with recent experiments, which reach about 500 nm at room temperature and increase up to several micrometers at low temperature. We find that the resistance increases almost linearly with temperature and takes larger values than expected in the quasiballistic regime. In semiconducting CNTs, the mobilities are affected strongly by the contacts with metallic electrodes through Schottky barriers. The mobilities are maximally 30 000 cm2/V s and cut-off frequencies of 300 GHz at room temperature. These calculated results provide useful information to the design of CNT field-effect-transistor devices