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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 2/2019

01.02.2019

The maximum rectification ratio of pyrene-based molecular devices: a systematic study

verfasst von: M. Farid Jamali, H. Rahimpour Soleimani, M. Bagheri Tagani

Erschienen in: Journal of Computational Electronics | Ausgabe 2/2019

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Abstract

We apply the NEGF + DFT technique to study the effect of anchoring groups on the electronic transport properties of a single pyrene molecule attached to two Au electrodes via three different anchoring groups (namely NO2, NH2 and CN). More specifically, we investigate the effect of asymmetric electrode coupling together with B and N doping on rectification ratio of a pyrene-based molecular device. The results indicate that the rectification ratio can be tuned by selecting configurations of maximum difference in the coupling parameters in the two sides of the gold electrodes, and its magnitude depends on the strength of the electronic coupling of the pyrene molecule to the gold electrodes. In addition, we observe that doping the molecule with B and N atoms decreases the coupling parameters by creating a resonant peak close to the Fermi level.
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Literatur
1.
Aviram, A., Ratner, M.A.: Molecular rectifiers. Chem. Phys. Lett. 29(2), 277–283 (1974)CrossRef
2.
Tsutsui, M., Teramae, Y., Kurokawa, S., Sakai, A.: High-conductance states of single benzenedithiol molecules. Appl. Phys. Lett. 89(16), 163111 (2006)CrossRef
3.
Néel, N., Kröger, J., Limot, L., Berndt, R.: Conductance of oriented C60 molecules. Nano Lett. 8(5), 1291–1295 (2008)CrossRef
4.
Mishchenko, A., Zotti, L.A., Vonlanthen, D., Bürkle, M., Pauly, F., Cuevas, J.C., Wandlowski, T.: Single-molecule junctions based on nitrile-terminated biphenyls: a promising new anchoring group. J. Am. Chem. Soc. 133(2), 184–187 (2010)CrossRef
5.
Chiechi, R.C., Weiss, E.A., Dickey, M.D., Whitesides, G.M.: Eutectic gallium–indium (EGaIn): a moldable liquid metal for electrical characterization of self-assembled monolayers. Angew. Chem. 120(1), 148–150 (2008)CrossRef
6.
Temirov, R., Lassise, A., Anders, F.B., Tautz, F.S.: Kondo effect by controlled cleavage of a single-molecule contact. Nanotechnology 19(6), 065401 (2008)CrossRef
7.
An, Y.P., Yang, Z., Ratner, M.A.: High-efficiency switching effect in porphyrin-ethyne-benzene conjugates. J. Chem. Phys. 135(4), 044706 (2011)CrossRef
8.
Fan, Z.Q., Zhang, Z.H., Qiu, M., Tang, G.P.: Rectifying performance and reversible conductance switching of single-polyaniline devices. Phys. Lett. A 375(37), 3314–3318 (2011)CrossRef
9.
Min, Y., Yao, K.L., Fu, H.H., Liu, Z.L., Li, Q.: First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule. J. Chem. Phys. 132(21), 214703 (2010)CrossRef
10.
Fan, Z.Q., Chen, K.Q.: Negative differential resistance and rectifying behaviors in phenalenyl molecular device with different contact geometries. Appl. Phys. Lett. 96(5), 053509 (2010)CrossRef
11.
Saffarzadeh, A., Farghadan, R.: A spin-filter device based on armchair graphene nanoribbons. Appl. Phys. Lett. 98(2), 023106 (2011)CrossRef
12.
Zhu, L., Yao, K.L., Liu, Z.L.: Molecular spin valve and spin filter composed of single-molecule magnets. Appl. Phys. Lett. 96(8), 082115 (2010)CrossRef
13.
Ren, Y., Chen, K.Q., Wan, Q., Zou, B.S., Zhang, Y.: Transitions between semiconductor and metal induced by mixed deformation in carbon nanotube devices. Appl. Phys. Lett. 94(18), 183506 (2009)CrossRef
14.
An, Y., Yang, Z.: Abnormal electronic transport and negative differential resistance of graphene nanoribbons with defects. Appl. Phys. Lett. 99(19), 192102 (2011)CrossRef
15.
Long, M.Q., Chen, K.Q., Wang, L., Qing, W., Zou, B.S., Shuai, Z.: Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups. Appl. Phys. Lett. 92(24), 215 (2008)CrossRef
16.
Pan, H., Zhang, Y.W., Shenoy, V.B., Gao, H.: Effects of H-, N-, and (H, N)-doping on the photocatalytic activity of TiO2. J. Phys. Chem. C 115(24), 12224–12231 (2011)CrossRef
17.
Müller, K.H.: Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules. Phys. Rev. B 73(4), 045403 (2006)CrossRef
18.
Hu, Y., Zhu, Y., Gao, H., Guo, H.: Conductance of an ensemble of molecular wires: a statistical analysis. Phys. Rev. Lett. 95(15), 156803 (2005)CrossRef
19.
Basch, H., Cohen, R., Ratner, M.A.: Interface geometry and molecular junction conductance: geometric fluctuation and stochastic switching. Nano Lett. 5(9), 1668–1675 (2005)CrossRef
20.
Ke, S.H., Baranger, H.U., Yang, W.: Molecular conductance: chemical trends of anchoring groups. J. Am. Chem. Soc. 126(48), 15897–15904 (2004)CrossRef
21.
Dell’Angela, M., Kladnik, G., Cossaro, A., Verdini, A., Kamenetska, M., Tamblyn, I., Venkataraman, L.: Relating energy level alignment and amine-linked single molecule junction conductance. Nano Lett. 10(7), 2470–2474 (2010)CrossRef
22.
Darancet, P., Widawsky, J.R., Choi, H.J., Venkataraman, L., Neaton, J.B.: Quantitative current–voltage characteristics in molecular junctions from first principles. Nano Lett. 12(12), 6250–6254 (2012)CrossRef
23.
Wickenburg, S., Lu, J., Lischner, J., Tsai, H.Z., Omrani, A.A., Riss, A., Wong, D.: Tuning charge and correlation effects for a single molecule on a graphene device. Nat. Commun. 7, 13553 (2016)CrossRef
24.
Kamenetska, M., Koentopp, M., Whalley, A.C., Park, Y.S., Steigerwald, M.L., Nuckolls, C., Venkataraman, L.: Formation and evolution of single-molecule junctions. Phys. Rev. Lett. 102(12), 126803 (2009)CrossRef
25.
Lörtscher, E., Cho, C.J., Mayor, M., Tschudy, M., Rettner, C., Riel, H.: Influence of the anchor group on charge transport through single-molecule junctions. ChemPhysChem 12(9), 1677–1682 (2011)CrossRef
26.
Li, Z., Smeu, M., Ratner, M.A., Borguet, E.: Effect of anchoring groups on single molecule charge transport through porphyrins. J. Phys. Chem. C 117(29), 14890–14898 (2013)CrossRef
27.
Ulrich, J., Esrail, D., Pontius, W., Venkataraman, L., Millar, D., Doerrer, L.H.: Variability of conductance in molecular junctions. J. Phys. Chem. B 110(6), 2462–2466 (2006)CrossRef
28.
Li, C., Pobelov, I., Wandlowski, T., Bagrets, A., Arnold, A., Evers, F.: Charge transport in single Au| alkanedithiol| Au junctions: coordination geometries and conformational degrees of freedom. J. Am. Chem. Soc. 130(1), 318–326 (2008)CrossRef
29.
Yasuda, S., Yoshida, S., Sasaki, J., Okutsu, Y., Nakamura, T., Taninaka, A., Shigekawa, H.: Bond fluctuation of S/Se anchoring observed in single-molecule conductance measurements using the point contact method with scanning tunneling microscopy. J. Am. Chem. Soc. 128(24), 7746–7747 (2006)CrossRef
30.
Zhang, Z., Yoshida, N., Imae, T., Xue, Q., Bai, M., Jiang, J., Liu, Z.: A self-assembled monolayer of an alkanoic acid-derivatized porphyrin on gold surface: a structural investigation by surface plasmon resonance, ultraviolet–visible, and infrared spectroscopies. J. Colloid Interface Sci. 243(2), 382–387 (2001)CrossRef
31.
Heera, T.R., Cindrella, L.: Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers. J. Mol. Model. 16(3), 523–533 (2010)CrossRef
32.
Cheng, Z.L., Skouta, R., Vazquez, H., Widawsky, J.R., Schneebeli, S., Chen, W., Venkataraman, L.: In situ formation of highly conducting covalent Au–C contacts for single-molecule junctions. Nat. Nanotechnol. 6(6), 353–357 (2011)CrossRef
33.
Schull, G., Frederiksen, T., Arnau, A., Sánchez-Portal, D., Berndt, R.: Atomic-scale engineering of electrodes for single-molecule contacts. Nat. Nanotechnol. 6(1), 23–27 (2011)CrossRef
34.
Frei, M., Aradhya, S.V., Koentopp, M., Hybertsen, M.S., Venkataraman, L.: Mechanics and chemistry: single molecule bond rupture forces correlate with molecular backbone structure. Nano Lett. 11(4), 1518–1523 (2011)CrossRef
35.
Hong, W., Manrique, D.Z., Moreno-Garcia, P., Gulcur, M., Mishchenko, A., Lambert, C.J., Wandlowski, T.: Single molecular conductance of tolanes: experimental and theoretical study on the junction evolution dependent on the anchoring group. J. Am. Chem. Soc. 134(4), 2292–2304 (2012)CrossRef
36.
Lörtscher, E., Cho, C.J., Mayor, M., Tschudy, M., Rettner, C., Riel, H.: Influence of the anchor group on charge transport through single-molecule junctions. ChemPhysChem 12(9), 1677–1682 (2011)CrossRef
37.
Zotti, L.A., Kirchner, T., Cuevas, J.C., Pauly, F., Huhn, T., Scheer, E., Erbe, A.: Revealing the role of anchoring groups in the electrical conduction through single-molecule junctions. Small 6(14), 1529–1535 (2010)CrossRef
38.
Koepf, M., Koenigsmann, C., Ding, W., Batra, A., Negre, C.F., Venkataraman, L., Crabtree, R.H.: Controlling the rectification properties of molecular junctions through molecule–electrode coupling. Nanoscale 8(36), 16357–16362 (2016)CrossRef
39.
Ulrich, J., Esrail, D., Pontius, W., Venkataraman, L., Millar, D., Doerrer, L.H.: Variability of conductance in molecular junctions. J. Phys. Chem. B 110(6), 2462–2466 (2006)CrossRef
40.
Jamali, M.F., Tagani, M.B., Soleimani, H.R.: Improvement of the thermoelectric efficiency of Pyrene-based molecular junction with doping engineering. Chin. Phys. B 26(12), 123101 (2017)CrossRef
41.
Xue, Y., Ratner, M.A.: End group effect on electrical transport through individual molecules: a microscopic study. Phys. Rev. B 69(8), 085403 (2004)CrossRef
42.
Kim, Y., Hellmuth, T.J., Burkle, M., Pauly, F., Scheer, E.: Characteristics of amine-ended and thiol-ended alkane single-molecule junctions revealed by inelastic electron tunneling spectroscopy. ACS Nano 5(5), 4104–4111 (2011)CrossRef
43.
Kushmerick, J.G., Whitaker, C.M., Pollack, S.K., Schull, T.L., Shashidhar, R.: Tuning current rectification across molecular junctions. Nanotechnology 15(7), S489 (2004)CrossRef
44.
Van Dyck, C., Ratner, M.A.: Molecular rectifiers: a new design based on asymmetric anchoring moieties. Nano Lett. 15(3), 1577–1584 (2015)CrossRef
45.
Bala, S., Aithal, R.K., Derosa, P., Janes, D., Kuila, D.: Molecular rectifying diodes based on an aluminum/4′-hydroxy-4-biphenyl carboxylic acid/p+-silicon junction. J. Phys. Chem. C 114(48), 20877–20884 (2010)CrossRef
46.
Metzger, R.M.: Unimolecular rectifiers: present status. Chem. Phys. 326(1), 176–187 (2006)CrossRef
47.
Nijhuis, C.A., Reus, W.F., Whitesides, G.M.: Molecular rectification in metal–SAM–metal oxide–metal junctions. J. Am. Chem. Soc. 131(49), 17814–17827 (2009)CrossRef
48.
Nijhuis, C.A., Reus, W.F., Barber, J.R., Dickey, M.D., Whitesides, G.M.: Charge transport and rectification in arrays of SAM-based tunneling junctions. Nano Lett. 10(9), 3611–3619 (2010)CrossRef
49.
Souto, M., Yuan, L., Morales, D.C., Jiang, L., Ratera, I., Nijhuis, C.A., Veciana, J.: Tuning the rectification ratio by changing the electronic nature (open-shell and closed-shell) in donor–acceptor self-assembled monolayers. J. Am. Chem. Soc. 139(12), 4262–4265 (2017)CrossRef
50.
Ryu, T., Lansac, Y., Jang, Y.H.: Shuttlecock-shaped molecular rectifier: asymmetric electron transport coupled with controlled molecular motion. Nano Lett. 17(7), 4061–4066 (2017)CrossRef
51.
Metzger, R.M.: Unimolecular electronics. Chem. Rev. 115(11), 5056–5115 (2015)CrossRef
52.
Metzger, R.M.: Unimolecular electronics. J. Mater. Chem. 18(37), 4364–4396 (2008)CrossRef
53.
Metzger, R.M.: Unimolecular electrical rectifiers. Chem. Rev. 103(9), 3803–3834 (2003)CrossRef
54.
Stadler, R., Geskin, V., Cornil, J.: A theoretical view of unimolecular rectification. J. Phys. Condens. Matter 20(37), 374105 (2008)CrossRef
55.
Zahedi, E., Pangh, A.: Current–voltage characteristics through dithienylcyclopentene: a NEGF-DFT study. Phys. E 61, 1–8 (2014)CrossRef
56.
Stefani, D., Gutiérrez-Cerón, C.A., Aravena, D., Labra-Muñoz, J., Suarez, C., Liu, S., Dulic, D.: Charge transport through a single molecule of trans-1-bis-Diazofluorene [60] fullerene. Chem. Mater. 29(17), 7305–7312 (2017)CrossRef
57.
Sebera, J., Kolivoska, V., Valášek, M., Gasior, J., Sokolová, R., Meszaros, G., Hromadová, M.: Tuning charge transport properties of asymmetric molecular junctions. J. Phys. Chem. C 121(23), 12885–12894 (2017)CrossRef
58.
Wang, L.H., Guo, Y., Tian, C.F., Song, X.P., Ding, B.J.: Negative differential resistance and rectifying behaviors in atomic molecular device with different anchoring groups. Phys. E 43(1), 524–528 (2010)CrossRef
59.
Zhang, H., Zeng, J., Chen, K.Q.: Rectifying and negative differential resistance behaviors induced by asymmetric electrode coupling in Pyrene-based molecular device. Phys. E 44(7), 1631–1635 (2012)CrossRef
60.
Fan, Z.Q., Zhang, Z.H., Qiu, M., Deng, X.Q., Tang, G.P.: The site effects of B or N doping on IV characteristics of a single Pyrene molecular device. Appl. Phys. Lett. 101(7), 073104 (2012)CrossRef
61.
Brandbyge, M., Mozos, J.L., Ordejón, P., Taylor, J., Stokbro, K.: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65(16), 165401 (2002)CrossRef
62.
Zhang, Z., Yang, Z., Yuan, J., Zhang, H., Ming, Q., Deng, X.: Electronic transport properties of pheny1 based molecular devices. Solid State Commun. 149(1), 60–63 (2009)CrossRef
63.
Liu, J., Kind, M., Schüpbach, B., Käfer, D., Winkler, S., Zhang, W., Wöll, C.: Triptycene-terminated thiolate and selenolate monolayers on Au (111). Beilstein J. Nanotechnol. 8, 892 (2017)CrossRef
64.
Lud, S.Q., Neppl, S., Richter, G., Bruno, P., Gruen, D.M., Jordan, R., Garrido, J.A.: Controlling surface functionality through generation of thiol groups in a self-assembled monolayer. Langmuir 26(20), 15895–15900 (2010)CrossRef
65.
Rangel, T., Ferretti, A., Olevano, V., Rignanese, G.M.: Many-body correlations and coupling in benzene-dithiol junctions. Phys. Rev. B 95(11), 115137 (2017)CrossRef
66.
Kristensen, I.S., Mowbray, D.J., Thygesen, K.S., Jacobsen, K.W.: Comparative study of anchoring groups for molecular electronics: structure and conductance of Au–S–Au and Au–NH2–Au junctions. J. Phys. Condens. Matter 20(37), 374101 (2008)CrossRef
67.
Ford, M.J., Hoft, R.C., McDonagh, A.M., Cortie, M.B.: Rectification in donor–acceptor molecular junctions. J. Phys. Condens. Matter 20(37), 374106 (2008)CrossRef
68.
Mishchenko, A., Zotti, L.A., Vonlanthen, D., Bürkle, M., Pauly, F., Cuevas, J.C., Wandlowski, T.: Single-molecule junctions based on nitrile-terminated biphenyls: a promising new anchoring group. J. Am. Chem. Soc. 133(2), 184–187 (2010)CrossRef
69.
Nigam, S., Sahoo, S.K., Sarkar, P., Majumder, C.: Chair like NiAu6: clusters assemblies and CO oxidation study by ab initio methods. Chem. Phys. Lett. 584, 108–112 (2013)CrossRef
70.
Ganji, M.D.: Azopyridine molecular conductor: a superior device for molecular switch technology. Electron. Mater. Lett. 8(6), 565–570 (2012)CrossRef
71.
Quek, S.Y., Venkataraman, L., Choi, H.J., Louie, S.G., Hybertsen, M.S., Neaton, J.B.: Amine–gold linked single-molecule circuits: experiment and theory. Nano Lett. 7(11), 3477–3482 (2007)CrossRef
72.
Paulsson, M., Frederiksen, T., Brandbyge, M.: Inelastic transport through molecules: comparing first-principles calculations to experiments. Nano Lett. 6(2), 258–262 (2006)CrossRef
73.
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)CrossRef
74.
Datta, S.: Electronic transport in mesoscopic systems. Cambridge University Press, Cambridge (1997)
75.
Büttiker, M., Imry, Y., Landauer, R., Pinhas, S.: Generalized many-channel conductance formula with application to small rings. Phys. Rev. B 31(10), 6207 (1985)CrossRef
76.
Fan, Z.Q., Zhang, Z.H., Deng, X.Q., Tang, G.P., Yang, C.H., Sun, L., Zhu, H.L.: Effect of electrode twisting on electronic transport properties of atomic carbon wires. Carbon 98, 179–186 (2016)CrossRef
77.
Huisman, E.H., Guédon, C.M., van Wees, B.J., van der Molen, S.J.: Interpretation of transition voltage spectroscopy. Nano Lett. 9(11), 3909–3913 (2009)CrossRef
78.
Chen, X., Braunschweig, A.B., Wiester, M.J., Yeganeh, S., Ratner, M.A., Mirkin, C.A.: Spectroscopic tracking of molecular transport junctions generated by using click chemistry. Angew. Chem. Int. Ed. 48(28), 5178–5181 (2009)CrossRef
79.
Podstawka, E., Ozaki, Y., Proniewicz, L.M.: Part III: surface-enhanced Raman scattering of amino acids and their homodipeptide monolayers deposited onto colloidal gold surface. Appl. Spectrosc. 59(12), 1516–1526 (2005)CrossRef
80.
Chen, F., Li, X., Hihath, J., Huang, Z., Tao, N.: Effect of anchoring groups on single-molecule conductance: comparative study of thiol-, amine-, and carboxylic-acid-terminated molecules. J. Am. Chem. Soc. 128(49), 15874–15881 (2006)CrossRef
Metadaten
Titel
The maximum rectification ratio of pyrene-based molecular devices: a systematic study
verfasst von
M. Farid Jamali
H. Rahimpour Soleimani
M. Bagheri Tagani
Publikationsdatum
01.02.2019
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 2/2019
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-019-01307-5

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