期刊
PHYSICS LETTERS A
卷 374, 期 48, 页码 4876-4879出版社
ELSEVIER
DOI: 10.1016/j.physleta.2010.09.068
关键词
Density functional theory; Nonequilibrium Green s function; Asymmetrical anchoring group; Rectifying performance
资金
- National Natural Science Foundation of China [50834003, 50871080, 21073113]
Using first-principles density functional theory and nonequilibrium Green s function formalism we investigate the effect of torsion angle on the rectifying characteristics of 4'-thiolate-biphenyl-4 dithiocarboxylate sandwiched between two Au(111) electrodes The results show that the torsion angle has an evident influence on rectifying performance of such devices By increasing the dihedral angle between two phenyl rings namely changing the magnitude of the intermolecular coupling effect a different rectifying behavior can be observed in these systems Our findings highlight that the rectifying characteristics are intimately related to dihedral angles and can provide fundamental guidelines for the design of functional molecular devices (C) 2010 Elsevier B V All rights reserved
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