International Journal of Physics
ISSN (Print): 2333-4568 ISSN (Online): 2333-4576 Website: Editor-in-chief: B.D. Indu
Open Access
Journal Browser
International Journal of Physics. 2015, 3(4), 170-174
DOI: 10.12691/ijp-3-4-6
Open AccessArticle

Effect of Interface Morphology on Charge Transport

O.P. Garg1, Vijay Kr Lamba2, and D.K. Kaushik3

1RKSD College Kaithal

2Global College of Engineering & Technology, Khanpur Khui, Punjab

3Shri Jagdishprasad Jhabarmal Tibrewala University

Pub. Date: July 20, 2015

Cite this paper:
O.P. Garg, Vijay Kr Lamba and D.K. Kaushik. Effect of Interface Morphology on Charge Transport. International Journal of Physics. 2015; 3(4):170-174. doi: 10.12691/ijp-3-4-6


Molecular devices are a promising candidate for new technology nowadays. Great effort has been devoted recently to understand the charge transport at the interfaces in nano junctions and the role of bond length on the transport properties of molecular junctions. However, these studies have been largely based on the analysis of the low-bias conductance, which does not allow elucidating the exact influence of the symmetry in both the electronic structure and transport characteristics of the interfaces. In this work we had presented a theoretical study of the charge transport, and how conductance changes with varying the bond length of end group anchor (thiol group) on both sides of anthracene molecule to the extreme limits beyond these either the bond broke or it got overlapped with another consecutive bond. Further we rotated (along Z axis) the molecule under observation (anthracene di-thiol) and measured the effect of the rotation on the current and conductance. We have performed first principles calculations of the transport properties of these molecules using a combination of density functional theory and non-equilibrium Green's function techniques.

molecular junction NEGF anchoring molecule DFT green’s function bond length

Creative CommonsThis work is licensed under a Creative Commons Attribution 4.0 International License. To view a copy of this license, visit


Figure of 5


[1]  N.W. Ashcroft and N.D. Mermin, “Solid State Physics”, Saunders College Publishing, New York, 1976, Chap 2, 3.
[2]  C. Caroli, R. Combescot, P. Nozieres, and D. Saint-James, “A direct calculation of the tunnelling current: IV. Electron-phonon interaction effects”, J. Phys. C, 21(5), 1972.
[3]  L. Kadanoff and G. Baym, “Quantum Statistical Mechanics”, W.A. Benjamin, Menlo Park, CA, 1962, Chapter 6-9.
[4]  L. V. Keldysh, “Diagram Technique for Non-equilibrium Processes” , Sov. Phys. JETP (20), P. 1018, 1965.
[5]  Atomistix ToolKit: Manual, 11.2.0, Chapter 4 & 5; (2011).
[6]  S. Datta, “Electronic Transport in Mesoscopic Systems”, Cambridge University Press, Cambridge, UK, 1995, Chapter 2, 5 & 7.
[7]  H. Haug and A. P. Jauho, “Quantum Kinetics in Transport and Optics of Semi-Conductors”, Berlin, 1996, Chapter 8, & 9.
[8]  M. D. Ventra, S. T. Pantelides, and N. D. Lang, “First-Principles Calculation of Transport Properties of a Molecular Device”, Phys. Rev. Lett. (84), 2000, P 979.
[9]  E. Emberly and G. Kirczenow, “Theoretical study of electrical conduction through a molecule connected to metallic nanocontacts”, Phys. Rev. B (58), 1998, P 10911.
[10]  A.R. Rocha and S. Sanvito, “Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts”, Phys. Rev. B , (70), 2004, P 220045.
[11]  R. Rocha, V. M. G. Su´arez, S. W. Bailey, C. J. Lambert, J. Ferrer, and S. Sanvito, “Spin and molecular electronics in atomically generated orbital landscapes”, Phys. Rev. B (73), 2006, P 085414.
[12]  C.W.J. Beenakker, “Theory of Coulomb-blockade oscillations in the conductance of a quantum dot”, Phys. Rev. B (44), 1991, P 1646.
[13]  R. Gebauer and R. Car, “ Kinetic theory of quantum transport at the nanoscale”, Phys. Rev. B (70), 2004, P 125324.
[14]  L. G. C. Rego, A. R. Rocha, V. Rodrigues, and D. Ugarte, “ Role of structural evolution in the quantum conductance behaviour of gold nano-wires during stretching”, Phys. Rev. B (67), 2003, P 045412.
[15]  M. Buttiker, Y. Imry, R. Landauer, and S. Pinhas, “Generalized many-channel conductance formula with application to small rings”, Phys. Rev. B (31), 1985, 6207.
[16]  B.J. Van Wees, H. Van Houten, C. W. J. Beenakker, J. G. Williamson, L. P. Kouwenhoven, D. van der Marel, and C. T. Foxon. “Quantized conductance of point contacts in a two-dimensional electron gas”, Phys. Rev. Lett. (60), 1988 P 848.
[17]  D. Stone and A. Szafer. “What is measured when you measure a resistance?- The Landauer formula” , IBM J. Res. Develop., (32), 1988, P-384.
[18]  Yun Zheng, Cristian Rivas, Roger Lake, “Electronic Properties of Silicon Nanowires”, IEEE Transactions on Electron Devices, vol. 52, no. 6, 2005, pp.1097-1103
[19]  Sweta Parashar, Pankaj Srivastava, and Manisha Pattanaik, “Electrode materials for biphenyl-based rectification devices”, J Mol Model (19) 2013, P 4467-4475.
[20]  Du Y, Pan H, Wang S, Wu T, Feng YP, Pan J, Wee ATS, “Symmetrical negative differential resistance behavior of a resistive switching device”. ACS Nano 6, 2012, P 2517-2523.