Atomistic Simulation of Carbon Nanotube Field-Effect Transistors Using Non-Equilibrium Green's Function Formalism

Carbon Nanotube (CNT) Electronics attracts much attention for both basic and applied research. We first review a previously developed atomistic simulator for ballistic carbon nanotube transistors [1]. A recent work shows that our modeling of electrostatics, quantum transport, and contacts is sufficient to describe experiment [2]. A self-consistent atomistic simulation for a CNTFET imposes significant computational challenges. In this paper, we show how to efficiently implement the atomistic simulation by using computational techniques for computing Green's function, solving 3D Poisson equation, running parallel simulation, and improving convergence. A phenomenological model of metal/CNT contacts suitable for routine device simulation is also discussed in detail.