RSDFT-NEGF Quantum Transport Simulation of Ultra-Small Field-Effect Transistors

We describe our recent progress in developing a non-equilibrium Green's function (NEGF) quantum transport simulator based on the real-space density functional theory (RSDFT). The simulator is implemented with the R-matrix theory and the low-dimensional equivalent model (EM), which substantially reduce the computational burden and make it possible to simulate the transport characteristics of realistic semiconductor devices from the first-principles. The simulator can incorporate non-equilibrium polarization charge effects by using the EM method to construct a piece-wise EM representation for a wide energy range of the RSDFT Hamiltonian. Numerical examples of transfer characteristics have shown for Si and Ge nanosheet field-effect transistors (FETs) and Si nanowire FETs.