In this paper, we analyzed the influence of changing the material of electrodes on the transport properties of single junction comprising GNR (Graphene Nano Ribbon) stringed to two semi-infinite electrodes using semi empirical model. The investigation of electron transport through GNR was accomplished by linking it to different metallic electrodes (Pt, Au and Ag) under different bias voltages w...

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...

Spin-dependent quantum transport properties in twisted carbon nanotube and stretched carbon nanotube are calculated using density functional theory (DFT) and non-equilibrium green’s function (NEGF) formulation. Twisting and stretching have no effect on spin transport in CNTs at low bias voltages. However, at high bias voltages the effects are significant. Stretching restricts any spin-up curren...

Adsorption of the toxic gas molecules carbon monoxide (CO), dioxide (CO2) and ammonia (NH3 ) on edge N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study density functional theory (DFT), we investigated adsorption configurations, energy, charge transfer, electronic properties CO-, CO2 - NH3- adsorbed ontoN:SSPGNRs. We found that CO...

The quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium Green’s function method combined with density functional theory. The computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3V as bias voltage.  The considered systems were composed from one-layer graphene sheets differing w...

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 ...

We report the results of multi-scale modeling of ultra-narrow graphene nanoribbons (GNRs) that combines atomistic non-equilibrium Green’s function (NEGF) approach with semiclassical mobility modeling. The variability of the transport gap and carrier mobility caused by random edge defects is analyzed. We find that the variability increases as the GNR width is downscaled and that even the minimum...

We have investigated transport properties of higher acenes pentacene and hexacene and compared it with the transport properties of their BN analogues. Charge hopping from one structure to another was investigated through calculations of reorganization energies based on DFT and Marcus semiempiric approach, while the investigation of charge transport along the investigated structures was based on...