Abstract
ABSTRACTWe apply a first-principle computational approach to study the spin-dependent electron transport properties of a single-quintuple bond [PhCrCrPh] molecule with the -bent and linear configurations sandwiched between two ferromagnetic zigzag graphene nanoribbon electrodes. Theoretical results suggest that the current through the -bent configuration is significantly larger than the corresponding linear one. The device shows a perfect two-state molecular conformational switch, and a maximum predicted ON/OFF ratio of currents can be up to around for majority-spin (α)/minority-spin (β) state. Interestingly, the device shows an obvious spin-polarisation behaviour and negative differential resistance effect. The spin filtering efficiency can reach up to 100, and the maximum value of the peak-to-valley ratio of NDR is up to about 46. These results suggest that our proposed device has attractive potential in molecular switch as well as spin-filtering.
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