Papers by Keyword: Quantum Conductance

Abstract: —Density function theory (DFT) based simulation combined with non-equilibrium green function (NEGF) was used to theoretically investigate electrical properties of symmetrical and asymmetrical boron nitride (BN) passivated graphene nanoribbons. Using density function theory method, it is demonstrated that the band gap of armchair (A) graphene nanoribbon (GNR) can be widened with boron nitride passivation. five symmetrical and five asymmetrical structures were considered, for which we obtained band gaps from 0.45 eV to 2 eV for symmetrical structures and 0.3 eV to 1.5 eV for asymmetrical structures. For the same width of graphene nanoribbon, our results showed that asymmetrical structure has a smaller band gap and almost the same conductance in comparison with the symmetrical one. Finally, comparison between the asymmetrical structure and the hydrogenated armchair graphene (h-AGNR) nanoribbon showed that, hBN-AGNR exhibited a higher conductance compared to an h-AGNR for the same width of GNR.

Abstract: Stable iron quantum wire with atomic-scale was successfully fabricated and electrically characterized with an electrochemical method in solution by a home-made electrochemically controlled system. By careful controlling the etching/deposition process, stepwise conductance behavior could be clearly observed. The I-V curve of the formed iron quantum wire showed the ohmic behavior with low bias voltage. The work is of great significance for molecular electronics, interface electrochemistry and sensing.

Abstract: The mechanical, thermal and electronic properties of the nanoscale materials are studied using an ab initio molecular dynamics (TBMD) method and statistical moment method (SMM). We investigate the mechanical properties of nanoscale materials like carbon nanotubes (CNT), graphens and nanowires in comparison with those of corresponding bulk materials. The electronic density of states and electronic transports of the nanoscale materials, with and without the atomistic defects are also discussed. We will show that the thermodynamic and strength properties of the nanoscale materials are quite different from those of the corresponding bulk materials.