A Theoretical Investigation on Rectifying Performance of a Single Motor Molecular Device

Abstract

We report ab initio calculations of the transport behavior of a phenyl substituted molecular motor. The calculated results show that the transport behavior of the device is sensitive to the rotation degree of the rotor part. When the rotor part is parallel with the stator part, a better rectifying performance can be found in the current-voltage curve. However, when the rotor part revolves to vertical with the stator part, the currents in the positive bias region decrease slightly. More importantly, the rectifying performance disappears. Thus this offers us a new method to modulate the rectifying behavior in molecular devices.

Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide

“…Several recent advances have been reported in the field of electronic rectification by single molecules. Most molecular frameworks, however, either exhibit RRs smaller than 2 in the low bias region (<1 V) ,,,, or show large RRs but were achieved through or in combination with extrinsic rectification. − From a computational perspective, there have been relatively few examples of molecular candidates with intrinsic rectification, ,,− many of which, however, are very complex and hard to implement into molecular assemblies. Here, we analyze promising candidates from a library of 82 synthetically plausible molecules.…”