The transport properties of D-σ-A molecules: A strikingly opposite directional rectification

作者：Pan J B; Zhang Z H^*; Deng X Q; Qiu M; Guo C

来源：Applied Physics Letters, 2011, 98(1).

DOI：10.1063/1.3533663

We design the A-R rectifier based on the D-σ-A molecules to examine the rectifying performances by the first-principles method. The calculated results show that the electronic structures for all of our systems perfectly match the A-R rectifier, as expected, but their rectifying direction is very strikingly opposite and working mechanism is completely different. This behavior can be rationalized through an asymmetrical shift of molecular levels under bias of different polarities, which is because of always-existing intrinsic asymmetrical coupling effects of molecular levels to electrodes. Detailed analysis demonstrates that the rectifying direction induced by this mechanism is always in opposition to that induced by the A-R mechanism.