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A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions

  • Topical Collection: Advanced Materials for Energy Generation and Storage
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Abstract

Here we report how the chemical functionalization of the bridge molecule influences the electronic properties of conjugated terthiophene and the electronic coupling, i.e., the linkage between molecule and electrode, using density functional theory (DFT) methods. Furthermore, we explore the modulation in electron transport properties of molecular junctions with various functional derivatives utilizing a combination of DFT and electron transport non-equilibrium Green’s function (NEGF) calculations.

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References

  1. J. C. Cuevas, J. Heurich, F. Pauly, W. Wenzel, and G. Schön, Nanotechnology (2003).

  2. I. Bâldea, Molecular Electronics - An Experimental and Theoretical Approach (Pan Stanford Publishing Pte Ltd., 2018).

  3. M. Kilgour and D. Segal, J. Chem. Phys. 143, 024111 (2015).

    Article  Google Scholar 

  4. S.Y. Sayed, J.A. Fereiro, H. Yan, R.L. McCreery, and A.J. Bergren, Proc. Natl. Acad. Sci. U.S.A. 109, 11498 (2012).

    Article  CAS  Google Scholar 

  5. H.B. Akkerman and B. de Boer, J. Phys. Condens. Matter. 20, 013001 (2007).

    Article  Google Scholar 

  6. D.K. Aswal, S. Lenfant, D. Guerin, J.V. Yakhmi, and D. Vuillaume, Anal. Chim. Acta. 568, 84 (2006).

    Article  CAS  Google Scholar 

  7. C. Joachim, J.K. Gimzewski, and A. Aviram, Nature 408, 541 (2000).

    Article  CAS  Google Scholar 

  8. S. E. Lyshevski, Nano and Molecular Electronics Handbook (Boca Raton : CRC Press, c2007., 2007).

  9. R.M. Metzger, Chem. Rev. 115, 5056 (2015).

    Article  CAS  Google Scholar 

  10. J.R. Heath and M.A. Ratner, Phys. Today. 56, 43 (2003).

    Article  CAS  Google Scholar 

  11. X.D. Cui, A. Primak, X. Zarate, J. Tomfohr, O.F. Sankey, A.L. Moore, T.A. Moore, D. Gust, G. Harris, and S.M. Lindsay, Science 294, 571 (2001).

    Article  CAS  Google Scholar 

  12. B. Mukherjee, A.K. Ray, A.K. Sharma, and D. Huang, J. Mater. Sci. Mater. Electron. 28, 3936 (2017).

    Article  CAS  Google Scholar 

  13. L. Sun, Y.A. Diaz-Fernandez, T.A. Gschneidtner, F. Westerlund, S. Lara-Avila, and K. Moth-Poulsen, Chem. Soc. Rev. 43, 7378 (2014).

    Article  CAS  Google Scholar 

  14. L. Wang and V. May, Chem. Phys. 375, 252 (2010).

    Article  CAS  Google Scholar 

  15. N. Papior, N. Lorente, T. Frederiksen, A. García, and M. Brandbyge, Comput. Phys. Commun. 212, 8 (2017).

    Article  CAS  Google Scholar 

  16. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).

    Article  Google Scholar 

  17. S. Kharwar, S. Singh, and N.K. Jaiswal, J. Electron. Mater. 50, 5664 (2021).

    Article  CAS  Google Scholar 

  18. S. Kharwar, S. Singh, and N.K. Jaiswal, J. Electron. Mater. 50, 1196 (2021).

    Article  CAS  Google Scholar 

  19. M. Scheuble, M. Goll, and S. Ludwigs, Macromol. Rapid Commun. 36, 115 (2015).

    Article  CAS  Google Scholar 

  20. S. Yuan, C. Dai, J. Weng, Q. Mei, Q. Ling, L. Wang, and W. Huang, J. Phys. Chem. A 115, 4535 (2011).

    Article  CAS  Google Scholar 

  21. G. Zotti, B. Vercelli, and A. Berlin, Chem. Mater. 20, 397 (2008).

    Article  CAS  Google Scholar 

  22. F. Rodríguez-Ropero, J. Casanovas, and C. Alemán, J. Comput. Chem. 29, 69 (2008).

    Article  Google Scholar 

  23. K. Settu, Y.-M. Huang, and S.-X. Zhou, ECS. J. Solid. State. Sci. Technol. 9, 121002 (2020).

    Article  CAS  Google Scholar 

  24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, Williams, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 16 Rev. C.01 (Wallingford, CT, 2016).

  25. K. Stokbro, J. Taylor, M. Brandbyge, and P. Ordejón, Ann. N. Y. Acad. Sci. 1006, 212 (2004).

    Article  Google Scholar 

  26. M. Mladenović and N. Vukmirović, Adv. Func. Mater. 25, 1915 (2015).

    Article  Google Scholar 

  27. M. Jovanovic and J. Michl, J. Am. Chem. Soc. 141, 13101 (2019).

    Article  CAS  Google Scholar 

  28. J. Jia, H.-S. Wu, and Y. Mo, J. Chem. Phys. 136, 144315 (2012).

    Article  Google Scholar 

  29. S.S. Zade and M. Bendikov, Chem. Eur. J. 13, 3688 (2007).

    Article  CAS  Google Scholar 

  30. S. Fatayer, B. Schuler, W. Steurer, I. Scivetti, J. Repp, L. Gross, M. Persson, and G. Meyer, Nat. Nanotechnol. 13, 376 (2018).

    Article  CAS  Google Scholar 

  31. J. Emma, Dell (Single-Molecule Conductance of Oligothiophene Derivatives: COLUMBIA UNIVERSITY, 2015).

    Google Scholar 

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Acknowledgments

KR acknowledges financial support from the Department of Physics and SRM University research program for her doctoral fellowship. SM acknowledges SERB-DST, Govt. of India, for Early Career Research Award grants (ECR/2017/001937), and SRM University research funding for financial support. MKR thanks the Department of Science and Technology (DST), New Delhi, India (DST/INSPIRE/04/2017/001393), for providing a research fellowship under the DST-INSPIRE faculty scheme.

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Authors and Affiliations

  1. Department of Physics, SRM University–AP, Guntur, Andhra Pradesh, 522240, India

    Kunchanapalli Ramya & Sabyasachi Mukhopadhyay

  2. Department of Chemistry, SRM University–AP, Guntur, Andhra Pradesh, 522240, India

    Mahesh Kumar Ravva

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  1. Kunchanapalli Ramya
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  2. Sabyasachi Mukhopadhyay
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Correspondence to Mahesh Kumar Ravva.

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Ramya, K., Mukhopadhyay, S. & Ravva, M.K. A DFT Study on the Relationship Between Molecular Structure and Electron Transport in Molecular Junctions. J. Electron. Mater. 52, 1615–1624 (2023). https://doi.org/10.1007/s11664-022-09861-8

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  • DOI: https://doi.org/10.1007/s11664-022-09861-8

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