Abstract:Modulating functional groups on molecules can achieve novel electron transport properties in single-molecule electronics. In this work, three organic radicals including sp 2 hybridized O • , NH • , and CH 2• are attached to viologen derivatives, and their spin transport is studied by combining density functional theory and nonequilibrium Green's function (DFT-NEGF) techniques. Excellent spin filtering efficiency (SFE) is that the α spin transport conductance is about 2 orders of magnitude larger than the β spi… Show more
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