Conductance switching of a phthalocyanine molecule on an insulating surface

Kun Peng Dou; Chao-Cheng Kaun

doi:10.1007/s11467-016-0623-0

Frontiers of Physics

August 2017, 12:127303

Conductance switching of a phthalocyanine molecule on an insulating surface

Authors
Authors and affiliations

Kun Peng Dou (豆坤鵬)
Chao-Cheng Kaun (關肇正)Email author

Research Article

First Online:: 13 October 2016

Received:: 31 August 2016
Accepted:: 08 September 2016

DOI: 10.1007/s11467-016-0623-0

Cite this article as:: Dou, K.P. & Kaun, CC. Front. Phys. (2017) 12: 127303. doi:10.1007/s11467-016-0623-0

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Part of the following topical collections:

Recent Progress on Quantum Transport in Nano and Mesoscopic Systems

Abstract

We study the electron transport through the double-barrier junction consisted of the phthalocyanine molecule adsorbed on a NaCl bilayer on a metal substrate and the STM tip from first principles. The hydrogen tautomerization reaction happened in the molecule changes the spatial extensions of the molecular π orbitals under the tip, leading to junction conductance switching. Shifting the molecule to locate on different ions also varies the conductance. The transport channels of the tautomers on different adsorbed sites are identified.

Keywords

first-principles calculations double-barrier junction NaCl bilayer tautomerization molecular electronics

References

1.
S. Jan van der Molen and P. Liljeroth, Charge transport through molecular switches, J. Phys.: Condens. Matter 22(13), 133001 (2010)ADSGoogle Scholar
2.
F. Chen, J. Hihath, Z. F. Huang, X. Li, and N. J. Tao, Measurement of single-molecule conductance, Annu. Rev. Phys. Chem. 58(1), 535 (2007)ADSCrossRefGoogle Scholar
3.
H. Song, M. A. Reed, and T. Lee, Single molecule electronic devices, Adv. Mater. 23(14), 1583 (2011)CrossRefGoogle Scholar
4.
X. H. Qiu, G. V. Nazin, and W. Ho, Mechanisms of reversible conformational transitions in a single molecule, Phys. Rev. Lett. 93(19), 196806 (2004)ADSCrossRefGoogle Scholar
5.
V. Iancu, and S. W. Hla, Realization of a four-step molecular switch in scanning tunneling microscope manipulation of single chlorophyll-a molecules, Proc. Natl. Acad. Sci. USA 103(37), 13718 (2006)ADSCrossRefGoogle Scholar
6.
S. C. Yan, Z. J. Ding, N. Xie, H. Q. Gong, Q. Sun, Y. Guo, X. Y. Shan, S. Meng, and X. H. Lu, Turning on and off the rotational oscillation of a single Porphine molecule by molecular charge state, ACS Nano 6(5), 4132 (2012)CrossRefGoogle Scholar
7.
W. Auwärter, K. Seufert, F. Bischoff, D. Ecija, S. Vijayaraghavan, S. Joshi, F. Klappenberger, N. Samudrala, and J. V. Barth, A surface-anchored molecular four-level conductance switch based on single proton transfer, Nat. Nanotechnol. 7(1), 41 (2011)ADSCrossRefGoogle Scholar
8.
P. Liljeroth, J. Repp, and G. Meyer, Current-induced hydrogen tautomerization and conductance switching of naphthalocyanine molecules, Science 317(5842), 1203 (2007)ADSCrossRefGoogle Scholar
9.
N. L. Yoder, N. P. Guisinger, M. C. Hersam, R. Jorn, C. C. Kaun, and T. Seideman, Quantifying desorption of saturated hydrocarbons from silicon with quantum calculations and scanning tunneling microscopy, Phys. Rev. Lett. 97(18), 187601 (2006)ADSCrossRefGoogle Scholar
10.
Q. Fu, J. Yang, and Y. Luo, Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule, Appl. Phys. Lett. 95(18), 182103 (2009)ADSCrossRefGoogle Scholar
11.
K. P. Dou, J. S. Tai, and C. C. Kaun, Conductance of a Single Magnesium Porphine Molecule on an Insulating Surface, J. Phys. Chem. C 119(44), 25129 (2015)CrossRefGoogle Scholar
12.
K. P. Dou, W. Fan, T. A. Niehaus, T. Frauenheim, C. L. Wang, X. H. Zhang, and R. Q. Zhang, Electron transport suppression from tip-π state interaction on Si(100)-2×1 surfaces, J. Chem. Theory Comput. 7(3), 707 (2011)CrossRefGoogle Scholar
13.
A. Sen and C. C. Kaun, Effect of electrode orientations on charge transport in alkanedithiol single-molecule junctions, ACS Nano 4(11), 6404 (2010)CrossRefGoogle Scholar
14.
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, The SIESTA method for ab initio order-N materials simulation, J. Phys.: Condens. Matter 14(11), 2745 (2002)ADSGoogle Scholar
15.
J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77(18), 3865 (1996)ADSCrossRefGoogle Scholar
16.
J. Taylor, H. Guo, and J. Wang, Ab initio modeling of quantum transport properties of molecular electronic devices, Phys. Rev. B 63(24), 245407 (2001)ADSCrossRefGoogle Scholar
17.
D. Waldron, P. Haney, B. Larade, A. MacDonald, and H. Guo, Nonlinear spin current and magnetoresistance of molecular tunnel junctions, Phys. Rev. Lett. 96(16), 166804 (2006)ADSCrossRefGoogle Scholar
18.
K. Miwa, H. Imada, S. Kawahara, and Y. Kim, Effects of molecule-insulator interaction on geometric property of a single phthalocyanine molecule adsorbed on an ultrathin NaCl film, Phys. Rev. B 93(16), 165419 (2016)ADSCrossRefGoogle Scholar

Conductance switching of a phthalocyanine molecule on an insulating surface

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