An ab initio study on the effect of iron atom junction on transport characteristics of carbon–silicon mixed chain

Abstract

The effect of iron atom junction on transport characteristics of carbon–silicon mixed chain has been studied from an ab initio study. At zero bias, the Fe(CSi)[Formula: see text] system appears to be the decrease of the conductance as the number of the Si–C pairs in the chain increases (n changes). When n [Formula: see text] 5, the conductance tends to zero. These changes are independent of the transferring charge of the system, depending on the coupling of the electrodes and the central region. Under bias, the higher the bias voltage, the bigger the transmission coefficient of the system, and the transmission peak moves closer to the Fermi level. The I–V curves of Fe(CSi)2 and Fe (CSi)3 are linear, showing the behavior of metal resistance.