Effect of anchoring atoms on transport properties of a carbon-dimer based molecular junction: a first principles study
Abstract
The conductance of a molecular device is sensitive to the contact geometry between the molecules and the probing electrodes. Combining the density functional theory calculations (DFT) for molecular electronic structure with a non-equilibrium Green’s function (NEGF) method for electron transport, we calculate the molecular conductance of carbon dimer connected between Au leads through two different anchoring atoms Se and Te. The current-voltage characteristics and transmission spectra of two systems are studied. The results exhibit that, depending on the anchoring groups and the subsequent different metal-molecule chemical bonds, the current varies over more than four times of magnitude under the same bias. Furthermore, the system exhibits negative differential resistance (NDR) effect, when anchored with Te atom. This emphasizes the great importance of the anchoring groups in molecular devices.
Supporting agencies: This work was supported by the DST- FIST programme (Govt. of India) under Grant No. SR/ FST / PSI-010/2010. The work was carried out in the Centre for Materials Sciences and Nanodevices, Department of Physics and Nanotechnology, SRM University.
About the Authors
R. M. Hariharan
SRM University
India
India
Centre for Materials Sciences and Nanodevices, Department of Physics and Nanotechnology
Kattankulathur-603203
D. John Thiruvadigal
SRM University
India
India
Centre for Materials Sciences and Nanodevices, Department of Physics and Nanotechnology
Kattankulathur-603203
References
1. C. Joachim, J.K. Gimzewski and A. Aviram. Electronics using hybrid-molecular and mono-molecular devices. Nature, 408, P. 541–548 (2000).
2. H.W.C. Postma, T. Teepen, Z. Yao, M. Grifoni, C. Dekker. Carbon nanotube single-electron transistors at room temperature. Science, 293(5527), P. 76–79 (2001).
3. J. Chen, W. Wang, M.A. Reed, A.M. Rawlett, D.W. Price, J.M. Tour. Room-temperature negative differential resistance in nanoscale molecular junctions. Applied Physics Letters, 77(8), P. 1224–1226 (2000).
4. M.Q. Long, K.Q. Chen, L. Wang, B.S. Zou, Z. Shuai. Negative differential resistance induced by intermolecular interaction in a bimolecular device. Applied Physics Letters, 91(23), P. 233512 (2007).
5. A. Aviram, M.A. Ratner. Molecular rectifiers. Chemical Physics Letters, 29(2), P. 277–283 (1974).
6. J. Lu, S. Yin, L.M. Peng, Z.Z. Sun, X.R. Wang. Proximity and anomalous field-effect characteristics in double-wall carbon nanotubes. Applied Physics Letters, 90, P. 052109 (2007).
7. Fang Chen, Xiulan Li, Joshua Hihath, Zhifeng Huang, Nongjian Tao. Effect of Anchoring Groups on Single-Molecule Conductance: Comparative Study of Thiol-, Amine-, and Carboxylic-Acid-Terminated Molecules. Journal of American Chemical Society, 128(49), P. 15874–15881 (2006).
8. Yeonchoo Cho,Woo, Youn Kim,and Kwang S.Kim. Effect of Electrodes on Electronic Transport of Molecular Electronic Devices. JournalofPhysicalChemistryA, 113(16), P. 4100–4104 (2009).
9. Manabu Kiguchi. Electrical conductance of single C60 and benzene molecules bridging between Pt electrodes. Applied Physics Letters, 95(7), P. 073301 (2009).
10. Jorge M. Seminario, Angelica G. Zacarias, and James M. Tour. Molecular Alligator Clips for Single Molecule Electronics. Studies of Group 16 and Isonitriles Interfaced with Au Contacts. Journal of American Chemical Society, 121(2), P. 411–416 (1999).
11. R.N. Wang, X.H. Zheng, Z.X. Dai, H. Haoa, L.L. Song and Z. Zeng. Anchoring group effects in molecular devices: An ab initio study on the electronic transport of a carbon-dimer. Physics Letters A, 375(3), P. 657–660 (2011).
12. Shundong Yuan, Chunlei Dai, Jiena Weng, Qunbo Mei, Qidan Ling, Lianhui Wang and Wei Huang. Theoretical Studies of Electron Transport in Thiophene Dimer: Effects of Substituent Group and Het eroatom. JournalofPhysicalChemistryA, 115(17), P. 4535–4546 (2011).
13. S. Jalili and R. Ashrafi. A first principles study on transport properties of benzene-based molecular junctions: The effect of side groups and anchoring atoms. PhysicaE, 43(4), P. 960-965 (2011).
14. ATK-VNL Tool Kit 11.2.3 Version, www.quantumwise.com.
15. Yi-Peng An, Zhongqin Yang and M.A. Ratner. High-efficiency switching effect in porphyrin-ethyne benzene conjugates. Journal of Chemical Physics, 135(4), P. 044706 (2011).
16. Ming-Jun Li, Hui Xua, Ke-Qiu Chen and Meng-Qiu Long. Electronic transport properties in benzene based heterostructure: Effects of anchoring groups. Physics Letters A, 376(20), P. 1692-1697 (2012).
Review
For citations:
Hariharan R.M., Thiruvadigal D. Effect of anchoring atoms on transport properties of a carbon-dimer based molecular junction: a first principles study. Nanosystems: Physics, Chemistry, Mathematics. 2013;4(2):294-298.
Views:
7
Email this article 