Thermoelectronic transport through spin-crossover single molecule Fe[(H2Bpz2)2bipy]
Thermoelectronic transport through spin-crossover single molecule Fe[(H2Bpz2)2bipy]
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DOI：
10.1088/1361-6463/aab29c
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
K L Yao
中科院分区：
文献类型：
--
作者：
N Liu;L Zhu;K L Yao
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 FeII 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.
