|
|||||
|
|
Torsion angle dependence of the rectifying performance in molecular device with asymmetrical anchoring groups |
|
| Authors: | LH Wang Y Guo XP Song BJ Ding |
| Institution: | a School of Science, Xi'an Jiaotong University, Shaanxi 710049, China b State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Shaanxi 710049, China c MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University, Shann Xi 710049, China d Department of Physics, Shanxi Datong University, Datong 037009, China e Department of Chemistry, Shanxi Datong University, Datong 037009, China |
| Abstract: | 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. |
| Keywords: | Density functional theory Nonequilibrium Green's function Asymmetrical anchoring group Rectifying performance |
| 本文献已被 ScienceDirect 等数据库收录！ | |