Thermoelectric effect enables direct conversion between thermal and electrical energy and provides an alternative route for power generation and refrigeration. Hereby it is important to find materials with a high thermoelectric performance. In this sense, in the present work, we study the behavior of the thermoelectric properties of functionalized graphene grain boundaries by employing non-equi...

A series of tentative single-molecule conductance switches which could be triggered by light were examined by computational means using density functional theory (DFT) with non-equilibrium Green's functions (NEGF). The switches exploit the reversal in electron counting rules for aromaticity and antiaromaticity upon excitation from the electronic ground state (S0) to the lowest ππ* excited singl...

1 Abstract— Differences in the electronic transport properties of two polymorphs of bulk silicon due to the crystallographic direction are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for two polymorphs of silicon (cubic diamond and hexagonal diamond) is obtained using DFT calculations, and then the transport relations of four directions (...

During the last 20 years since the first Quantum Cascade Laser (QCL) [1] there has been substantial development. The long-wavelength limit exploiting intersubband transitions below the reststrahlenband with frequencies in the terahertz range [2] is currently an area of active research but efforts are also being made in the opposite direction towards the short-wavelength limit. As the lasing is ...

Nanowires are strong candidates as potential replacements for Bulk MOSFET architectures due to their better electrostatic integrity and performance. Impurity scattering is the source of series resistance that degrades the performance of small, doped nanowire transistors. In this work we have used a silicon nanowire transistor to investigate the inclusion of series resistance in quantum transpor...

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...

Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize geometry, and halt the operation of junction. Theories behind current-driven dynamics simulations rely on a perturbative time-scale separation within system with subsequent use nonequilibrium Green's functions (NEGF) compute conservative, non-conservative, stochast...

The experimental observation of the Dirac fermion states in $\beta_{12}$-borophene sheets and discovery their novel topological properties have made them a promising candidate for spintronic applications. Here, by combining non-equilibrium Green's function (NEGF) tight-binding (TB) approximation, we study charge spin transport through nanoribbon (BNR) with different edge shapes. We show when BN...

This work discusses the proposal of a spintronic neuromorphic system with spin orbit torque-driven domain wall motion (DWM)-based neurons and synapses. We propose voltage-controlled magnetic anisotropy DWM-based tunnel junction (MTJ) neuron. investigate how electric field at gate (pinning site), generated by voltage signals from pre-neurons, modulates DWM, which reflects in nonlinear switching ...