The conductance photoswitching of azobenzene derivatives on Co surface is found in good agreement between experiment (C-AFM/UHV) and theory (NEGF/DFT). These results make this Co–AzBT molecular junction a test-bed for spintronics.

The understanding and modeling of inelastic scattering thermal phonons at a solid/solid interface remain an open question. We present fully quantum theoretical scheme to quantify the effect anharmonic phonon-phonon via nonequilibrium Green's function (NEGF) formalism. Based on real-space rate matrix, decomposition interfacial spectral energy exchange is made into contributions from local nonloc...

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.

Recent studies of wide band-gap diamond field emission devices have realized superior performance and lifetime. However, theoretical studies using standard Fowler-Nordheim (FN) theory do not fully capture the physics of diamond semiconductor emitters as a result of the fitting parameters inherent to the FN approximation. The following research computationally models wide band-gap field emission...

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 HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare to exact results a variety of systems with long and short-range interactions, different two-body interaction strengths various preparations. We find excellent agreement between time evolution in models when more realistic long-range exponentially decaying in...

We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green’s functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a q...

We present, here, advanced DFT-NEGF techniques that we have implemented in our ATOmistic MOdelling Solver, ATOMOS, to explore transport novel materials and devices particular van-der-Waals heterojunction transistors. describe methodologies using plane-wave DFT, followed by a Wannierization step, linear combination of atomic orbital leads an orthogonal non-orthogonal NEGF model, respectively. th...