We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths) weakly external super-baths is compared with system its analyze both approaches from the NEGF and argue that latter yields possibility formulation consistent dy...

Carbon nanotube (CNT) based transistors have been studied in recent years as potential alternatives to CMOS devices because of their capability of near ballistic transport. In this work the non-equilibrium Green’s function (NEGF) formalism is used to perform a comprehensive study of CNT based transistors. The effect of inelastic phonon scattering on the gate-delay time of CNT based transistors ...

A mechanism for electronic rectification under low bias potentials is elucidated for the prototype molecule HS-phenyl-amide-phenyl-SH. We apply density functional theory (DFT) combined with the nonequilibrium Green's function formalism (NEGF), as implemented in the TranSIESTA computational code to calculate transport properties. We find that a single frontier orbital, the closest to the Fermi l...

In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with an introduction of the Landauer formula for ballistic thermal transport and give its derivation from scattering wave point of view. Several methods (scatterin...

In this paper, utilising the non-equilibrium Green’s function (NEGF) formalism within new device simulator NESS (Nano-Electronic Software Simulator) developed at University of Glasgow’s Device Modelling Group, we present quantum mechanical simulations current flow in double-barrier III-V GaAs-AlGaAs nanowire resonant tunneling diodes (RTDs). is a fast and modular Technology Computer Aided Desig...

We investigate the effect of edge states on the transport properties of pentacene–graphene nanojunctions on the basis of DFT and NEGF formalism. The calculations reveal that strong interaction between pentacene and zigzag GNR leads to edge-induced transmission channels at the Fermi region which controls the low-bias current. Effects of substitution by electron withdrawing and donating groups on...

The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having weakly ground state. We here provide unifying framework and numerically efficient matrix formulation state-of-the-art non-equilibrium Green's function (NEGF) methods second-Born as well $GW$ $T$-matrix without {\em with} exchange...

D.G. Walker Department of Mechanical Engineering, Vanderbilt University, Nashville, Tennessee 37212, USA Abstract Variably spaced semiconductor superlattice (VSSL) have exhibited superior electron mobility and rectification because of electronic level alignment. We have investigated the thermoelectric properties of VSSL structures using a self-consistent non-equilibrium Green’s function (NEGF) ...

Since at the regime of nanometer, quantum confinement effects are observed and wave nature electrons is more dominant. Therefore, classical approach current formulation in mesoelectonics nanoelectronics results inaccuracy as it does not consider effect, which only applicable for bulk electronic device. For accurate modeling simulation nanoelectronics, device atomic-level mechanical models requi...

The implementation of a source to drain tunneling in ultrascaled devices using MS-EMC has traditionally led overestimated current levels the subthreshold regime. In order correct this issue and enhance capabilities type simulator, we discuss paper two alternative self-consistent solutions focusing on different parts simulation flow. first solution reformulates probability computation by modulat...