Towards atomic level simulation of electron devices including the semiconductor-oxide interface

We report a milestone in device modeling whereby a planar MOSFET with extremely thin silicon on insulator channel is simulated at the atomic level, including significant parts of the gate and buried oxides explicitly in the simulation domain, in ab initio fashion, i.e without material or geometrical parameters. We use the density-functional-based tight-binding formalism for constructing the device Hamiltonian, and non-equilibrium Green's functions formalism for calculating electron current. Simulations of Si/SiO2 super-cells agree very well with experimentally observed band-structure phenomena in SiO2-confined sub-6 nm thick Si films. Device simulations of ETSOI MOSFET with 3 nm channel length and sub-nm channel thickness also agree well with reported measurements of the transfer characteristics of a similar transistor.