First principles based NEGF simulations of Si nanowire FETs

Abstract

In this work, we have performed first-principles density functional theory (DFT) based, self-consistent device simulations for Si nanowire field effect transistors (NW FETs) of cross-section up to 3.24 nm. Through mode space transformation, non-orthogonal DFT Hamiltonian and overlap matrices are reduced in size from a few thousands to around one hundred. Ultra-efficient quantum-mechanical transport calculations in the non-equilibrium Green's function (NEGF) formalism in a nonorthogonal basis are therefore made possible.