Citation: XIE Fang, ZHANG Xing-Tang, FAN Zhi-Qiang, ZHANG Xiao-Jiao, YU Ji-Hai, XU Hua, CHU Yu-Fang. Effect of Rotation on the Electronic Transport Properties of a Molecular Device[J]. Acta Physico-Chimica Sinica, ;2016, 32(6): 1453-1459. doi: 10.3866/PKU.WHXB201603172 shu

Effect of Rotation on the Electronic Transport Properties of a Molecular Device

1.
School of Physics Science and Engineering Technology, Yichun University, Yichun 336000, Jiangxi Province, P. R. China;
2.
School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, P. R. China

Received Date: 18 December 2015
Revised Date: 16 March 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (61201080), Hunan Provincial Natural Science Foundation of China (2015JJ2013), Scientific Research Fund of Hunan Provincial Education Department, China (15A004), Jiangxi Provincial Natural Science Foundation of China (20122BAB212009), and Scientific Research Fund of Jiangxi Provincial Education Department of China (GJJ12601).

Using nonequilibrium Green's functions in combination with density-functional theory, we investigate the electronic transport properties of a molecular motor device. The calculations show that the transport behavior of the device is sensitive to the rotational orientation of the rotor component. As the angle between the rotor and the stator is varied between 30° and 150°, the conductance of the molecular device oscillates between high and low. Moreover, when the rotor revolves to become vertically aligned with the stator, the current -voltage characteristics of the device display nonlinear behavior. The current decreases when the bias voltage is increased beyond 2.4 V and displays negative differential resistance behavior.
- Nonequilibrium Green's functions,
- Density functional theory,
- Electronic transport,
- Negative differential resistance behavior
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
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1.
沈阳化工大学材料科学与工程学院沈阳 110142