Abstract

We have investigated the spin-polarized transport properties of the 1,3,5-triphenylverdazyl (TPV) radical-based molecular device with different linkage modes using first-principles transport calculations. It is shown that the linkage mode modulation can be adopted to realize highly spin-polarized current. The results are analyzed by the molecular magnetic moment, the transmission spectrum, the alignment between molecular projected self-consistent Hamiltonian (MPSH) orbital level and Fermi level, the spatial distribution of MPSH orbital, as well as the movement of transmission peak and MPSH orbital level with the bias voltage. We believe our findings would be useful in the developing high-performance molecular spintronic devices.

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