Atomic level simulation of permittivity of oxidized ultra-thin si channels

We investigate the applicability of density functional tight binding (DFTB) theory [1], [2], coupled to nonequilibrium Green functions (NEGF), for atomistic simulations of ultra-scaled electron devices, using the DFTB+ code [3], [4]. In the context of ultra-thin silicon-on-insulator (SOI) transistors we adopt atomic models that include not only the Si channel, but also the interfacial SiO2, and look at the change of electronic, dielectric and transport properties as Si film thickness is reduced to less than 1 nm. We build on our previous reports [5]-[7], and draw a comparison against a hydrogen-passivated model.