期刊
ORGANIC ELECTRONICS
卷 28, 期 -, 页码 244-251出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.orgel.2015.10.038
关键词
Molecular device; Density-function theory; Spin-filtering; Rectifying behaviors
资金
- National Natural Science Foundation of China [61172039, 91227125]
- National Basic Research Program of China [2012CB932703, 2011CB606405]
- Hunan Provincial Natural Science Foundation of China [12JJ2002]
- Specialized Research Fund for the Doctoral Program of Higher Education of China [20130161130004]
- Educational Institute of Guangdong Province
- Aid Program for Science and Technology Innovative Research Team in Higher Educational Institute of Guangdong Province
The molecule zinc methyl phenalenyl (ZMP), which is a neutral planar phenalenyl-based molecule, has been successfully synthesized experimentally, and large magnetic anisotropy was demonstrated when it is grown on the ferromagnetic metal surface [K. V. Raman et al. Nature, 2013, 493, 509]. Here, by using nonequilibrium Green's functions combined with the density functional theory, we investigate the electronic transport properties in the ZMP molecule coupled to graphene nanoribbon (GNR) leads. When the ZMP molecule is linked to zigzag GNR (ZGNR) electrodes, perfect spin-filtering effect and large spin-rectifying effect are found. And when the ZMP molecule is coupled to armchair GNR (AGNR) electrodes, rectifying effect is obtained and the rectifying directions can be manipulated by substituting the hydrogen atoms at the edge of ZMP molecule with atoms oxygen or nitrogen. The above interesting properties can be used for the next generation nanoscale device. Analyses are proposed for these phenomena. (C) 2015 Elsevier B.V. All rights reserved.
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