Rectifying performance of D-∏-A molecules based on cyanovinyl aniline derivatives

摘要

Using the first-principles method, we investigate rectifying performances of D-∏-A molecules based on cyanovinyl aniline derivatives. The calculated results show that different functional groups can change the location of molecular orbitals and thus change the rectifying properties of molecules. Interestingly, we find that although the electronic structure for our studied systems is in agreement with that proposed originally by Aviram and Ratner [Chem. Phys. Lett. 29, 277 (1974)], the rectifying direction is opposite from it due to the asymmetric shift of molecular levels under biases of different polarities. Only for model (M4), it shows a forward rectifying performance under larger bias.