Ab initio quantum transport study of metal-molecule-metal structures

摘要

We perform first-principles quantum mechanical calculation for investigating electron transport characteristics through single molecules addressed by two metallic electrodes. The calculation is based on density functional theory (DFT) using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green's functions (NEGF's) to calculate the charge distribution for open metal-molecule-metal structures. An Au-S-B/sub 3/N/sub 3/H/sub 4/-S-Au system is built and investigated. The electron transport characteristics of the borazine ring are analyzed through the transmission spectra and current-voltage (I-V) curve. Calculation results show that the borazine ring has good negative differential resistance (NDR) behavior within large bias range of 1.6 V-3.0 V.