Thermoelectronic transport through spin-crossover single molecule Fe[(H₂Bpz₂)₂bipy]

By means of density functional theory combined with the method of Keldysh nonequilibrium Green's function, the thermal transport properties of high- and low-spin states of mononuclear Fe^II molecules with spin-crossover characteristics are studied. It is found that the high-spin molecular junction has a larger current than the low-spin one, producing thermally-induced switching effect. Furthermore, for high spin state molecule, the spin-up thermo-current is strongly blocked, thus achieving a pure thermo spin current. The enhanced Seebeck coefficient and the figure of merit value of high-spin state indicate that it is an ideal candidate for thermoelectric applications. (paper)