Theoretical Investigation of Ballistic Electron Transport in Au and Ag Nanoribbons

Abstract. We have systematically investigated the ballistic electron transport in gold and silver nanoribbons using first principle methods. The electronic structure calculation is carried out “density functional theory” (DFT) within “SIESTA” code. While studied “non-equilibrium Green’s function” (NEGF) method combined with “Landauer-Buttiker” (LB) approach. explored along both armchair (AC) zigzag (ZZ) directions. Interestingly, elements turn semiconducting AC-configuration, their band gap oscillates increasing width of nanoribbon. On other hand, retain metallic character ZZ-configuration, a quantized electrical conductance 4G0 for sufficiently small temperatures as high nearly 200 K; G0=2e2/h, elementary quanta conductance. At zero bias, thermal each system increases non-linearly temperature. More nanoribbons, more contribution to heat transport. Further, assess utility thermoelectric devices, we calculated room-temperature Seebeck coefficient S. It found evince an oscillatory function electrochemical potential μ electrodes, pronounced peaks (nearly -118 μV/K narrowest nanoribbon considered) AC-configuration. maximum S achieved seen be comparable atomic chains these linear, ladder topologies, suggesting practical importance sensors nanoelectronic devices.