Non-equilibrium Green’s function method for modeling quantum electron transport in nano-scale devices with anisotropic multiband structure

Aggressive scaling of devices has reduced device dimensions into nanometer scale in which the single-band effective mass model is inadequate to simulate quantum transport in such devices. Thus it motivates the use of more realistic full band structures in quantum transport simulations. In this study we perform the analysis of multiband quantum transport in nanoscale devices based on a non-equilibrium Green’s function (NEGF) formalism coupled self-consistently with the Poisson equation. The empirical nearest neighbor sp3s* tight binding approximation (TBA), where the couplings among atomic orbitals of the host crystal are taken into account, is employed to obtain a realistic multiband structure. The effects of non-parabolic bandstructure as well as anisotropic features of Si are studied and analyzed. Our multiband simulation results on potential and current profiles show significant differences, especially in higher applied bias, with those of conventional effective mass model where only parabolic singleband is considered in the simulation.