Molecular junction of n-thiophenes sandwiched between two Au (111) electrodes

Abstract

ABSTRACTIn this work, the electron-transport properties of the molecular junction of oligothiophenes sandwiched between two Au (111) electrodes are studied based on the combination of the density functional theory and non-equilibrium Green’s function (NEGF) approach. From the calculation of electron properties, it is revealed that by increasing the number of thiophenes rings the (highest occupied molecular orbital-lowest unlocked molecular orbital) gap and the total energy decreases. Also, the transmission coefficient at zero voltage and the current–voltage curve for the thiophene molecules is calculated. The results indicate that the electrical conductivity and the value of band gap decrease exponentially with increasing the length of the molecules. Moreover, by simulating this molecular wire, we were able to obtain a current in the range of micro-amperes, which is a good current in the electronic application. However, it is known that the linear-response conductance is overestimated about an order of magnitude or more by the NEGF + DFT approach when semi-local approximate functional like PBE is used.