the electronic absorption spectral line shape of a diatomic molecule with harmonic potential curves is calculated using the time correlation function formalism. both the equilibrium shift and the frequency shift of the two linking electronic states ate taken into account. the spectrum is also calculated using the cumulated expansion which is related to the correlation function of the time-depen...

The discovery of spin-polarized states at the surface of three-dimensional topological insulators (TI) like Bi2Te3 and Bi2Se3 motivates intense interests in possible electrical measurements demonstrating unique signatures of these unusual states. Here we show that a three-terminal potentiometric set-up can be used to probe them by measuring the voltage change of a detectingmagnet upon reversing...

For a molecule moving near a single metal surface at equilibrium, following von Oppen and coworkers [N. Bode, S. V. Kusminskiy, R. Egger, and F. von Oppen, Beilstein J. Nanotechnol. 3, 144 (2012)] and using a nonequilibrium Green’s-function (NEGF) approach, we derive a very general form of electronic friction that includes non-Condon effects. We then demonstrate that the resulting NEGF friction...

We present an efficient approach to study the carrier transport in graphene nanoribbon (GNR) devices using the non-equilibrium Green's function approach (NEGF) based on the Dirac equation calibrated to the tight-binding π-bond model for graphene. The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstr...

This article describes a model for Resonant Tunneling Diodes (RTDs) implemented within ATLAS framework. The model is based on a self-consistent solution of Poisson and Non-Equilibrium Green’s Function (NEGF) equations with an effective mass Hamiltonian. Simulation results are presented for generic GaAs and SiGe RTDs.

The fundamentally sound non-Equilibrium Green’s function (NEGF) approach provides the theoretical basis for NEMO 1-D as the first nanoelectronic TCAD tool. Effects of quantum charging, bandstructure and incoherent scattering from alloy disorder, interface roughness, acoustic phonons, and polar optical phonons are modeled. Engineers and experimentalists who desire a black-box design tool as well...

We have developed a full quantum transport simulator for p-type Si nanowire field effect transistors based on the k•p Hamiltonian. The NEGF formalism was employed for transport calculation and the self-consistent calculations were performed. We have constructed the Hamiltonian in the modespace, with its size greatly reduced compared to the full Hamiltonian. A computationally demanding problem o...

This article describes a model for Resonant Tunneling Diodes (RTDs) implemented within ATLAS framework. The model is based on a self-consistent solution of Poisson and Non-Equilibrium Green’s Function (NEGF) equations with an effective mass Hamiltonian. Simulation results are presented for generic GaAs and SiGe RTDs.