Unravelling the role of inelastic tunneling into pristine and defected graphene

We present a first principles method for calculating the inelastic electron tunneling spectroscopy (IETS) on gated graphene. We reproduce experiments on pristine graphene and point out the importance of including several phonon modes to correctly estimate the local doping from IETS. We demonstrate how the IETS of typical imperfections in graphene can yield characteristic fingerprints revealing e.g. adsorbate species or local buckling. Our results show how care is needed when interpreting STM images of defects due to suppression of the elastic tunneling on graphene

First-principles electron transport with phonon coupling: Large scale at low cost

Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special thermal displacement" (STD) of the atomic coordinates at almost the same cost as elastic transport calculations. We apply the method to ultra-scaled silicon devices and demonstrate the importance of phonon-assisted band-to-band and source-to-drain tunneling. In a diode the phonons lead to a rectification ratio suppression in good agreement with experiments, while in an ultra-thin body transistor the phonons increase off-currents by four orders of magnitude, and the subthreshold swing by a factor of four, in agreement with perturbation theory

QuantumATK: An integrated platform of electronic and atomic-scale modelling tools

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.Comment: Submitted to Journal of Physics: Condensed Matte