Elucidating the influence of anchoring geometry on the electronic transport of carbon-atom chains

Abstract

In this work, the transport properties of carbon atom chains sandwiched between Au (100) nanoelectrodes with different anchored structures have been studied using a combination of first principles and nonequilibrium Green’s function. The results show that the transport properties of the carbon chain are not only related to the chain length and the number of C atoms (odd/even), but also related to the anchoring structure of nanoelectrodes. For the same chain length and bias voltage, the current of the H–H model is about three times that of the T–T model due to more charge transfer. Meanwhile, it was also found that the C atom in contact with the electrode has a large amount of charge transfer, which provides an effective way for the electronic doping of semiconductor devices. These findings can provide theoretical support for the design of molecular devices based on the C-chain.