Spin polarization effects of zigzag-edge graphene electrodes on the rectifying performance of the D-σ-A molecular diode

Sandwiching the D-σ-A molecule between zigzag-edge graphene nanoribbon (ZGNR) electrodes to construct a particular diode and simultaneously considering the reported experimental results that the demonstration of different spin-polarized states of ZGNRs is possible under different conditions, we perform the first-principles calculations on rectifying behaviors of such a diode. It has been found that its rectification ratio is greatly enhanced by ZGNR electrodes (the maximum rectification ratio >700) as compared with that by metal electrodes where its highest rectification ratio only in the order of 10 was reported. Also predicted is that its rectifying behaviors strongly depends on spin-polarized states of ZGNR electrodes, when electrodes take the AFM state (anti-ferromagnetic state), it has a best rectifying behavior.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The D-σ-A molecule is sandwiched between zigzag-edge graphene nanoribbon electrodes. ► Its rectifying performance strongly depends on spin-polarized states of electrodes. ► The best rectifying behavior is achieved when electrodes take the anti-ferromagnetic state.