期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 29, 期 17, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aa5bdc
关键词
spin polarized transport; functional groups; density functional theory
资金
- National Natural Science Foundation of China [11274238, 11374223, 11104197]
- Qing Lan Project of Jiangsu Higher Education institutions
- Natural Science Foundation of Jiangsu Higher Education Institutions [16KJB140023]
- PAPD
The modification effects of the groups amino (NH2) and nitro (NO2) on the spin polarized transport properties of the cobalt benzene-porphyrin-benzene (Co-BPB) molecule coupled to gold (Au) nanowire electrodes are investigated by the nonequilibrium Green's function method combined with the density functional theory. The calculation results show that functional groups can lead to the significant spin-filter effect, enhanced low-bias negative differential resistance (NDR) behavior and novel reverse rectifying effect in Co-BPB molecular junction. The locations and types of functional groups have distinct influences on spin-polarized transport performances. The configuration with NH2 group substituting H atom in central porphyrin ring has larger spin-down current compared to that with NO2 substitution. And Co-BPB molecule junction with NH2 group substituting H atom in side benzene ring shows reverse rectifying effect. Detailed analyses confirm that NH2 and NO2 group substitution change the spin-polarized transferred charge, which makes the highest occupied molecular orbitals (HOMO) of spin-down channel of Co-BPB closer to the Fermi level. And the shift of HOMO strengthens the spin-polarized coupling between the molecular orbitals and the electrodes, leading to the enhanced spin-polarized behavior. Our findings might be useful in the design of multi-functional molecular devices in the future.
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