Theoretical Investigation of the Flow Charge Transfer Rate Through Cu/NTCDA molecule Interface

Abstract

We investigated and studied  the flow charge transfer rate at NTCDA molecule contact to Cu metal through seven di?erent solvents groups .It can be understand the e?ect of transition energy on the electronic properties of NTCDA/Cu junctions depending on results of flow charge transition rate. Our investigation suggests that solvents type effect on the flow charge transfer between the NTCDA molecule and Cu metal ,it  plays an important role in the limits of the electric properties. We ?nd that the transition energy of charge transfer, which is governed by the polarity of media, is strongly limited  to the values of flow charge rate through NTCDA/Cu devices . In particular, Propanonitrile solvent with NTCDA/Cu system exhibit a strong transfer and large flow rate overall coupling strength , whereas 2-methylpyridin solvent with NTCDA/Cu system shows exhibited a smaller transfer and flow charge rate  overall coupling strength . Finally, the electronic energy levels of  Cu  is closely related to the HOMO?LUMO energies of NTCDA molecule energies  in NTCDA/Cu devices.