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A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis

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Abstract

Context

In this paper, we simulate a single-molecule diode to calculate the effective coupling and investigate the conductivity, as well as the effect of the electric field on these two parameters. First, we obtain the molecule states and energies at 0 V. The next step is to calculate the electrode/molecule coupling using the obtained electrode and molecule Hamiltonian. The electrode/molecule coupling depends on distance. By increasing the distance from 5 to 5.5 angstroms, the coupling decreases from 0.004 to 0.0002 eV. After calculating the electrode/molecule coupling, which is the most significant parameter in electron transfer, the results can be used to obtain the current-voltage and conductivity curves of the device. Simulation results demonstrate that externally applied electric field to the benzene molecule (isolated molecule) can cause a reduction in the effective coupling between the Au electrode and benzene, leading to decreased current and conductivity. Additionally, the applied electric field narrows the gap between the HOMO and LUMO energy levels.

Methods

We conducted this computational work using Gaussian 09 software and a MATLAB code, both of which are based on the density functional theory (DFT) approach and the self-consistent field (SCF) method. For DFT calculations, we employed the three-parameter Beck hybrid exchange functional (B3), hybridized with the nonlocal correlation functional developed by Lee, Yang, and Parr (LYP). All optimizations were performed with triple-zeta polarized (TZP) split-valence 6-311G basis sets. The final step involved calculating the electrode/molecule coupling using the Huckel method and integrating the site-to-state transformation with Huckel parameters and the Fermi golden rule. After this calculation, we obtained the current-voltage and conductivity curves using MATLAB software.

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Data availability

The datasets generated and analyzed during the current study are available from the corresponding author on reasonable request.

References

  1. Batra A, Darancet P, Chen Q, Meisner JS, Widawsky JR, Neaton JB et al (2013) Tuning rectification in single-molecular diodes. Nano Lett 13:6233–6237

    Article  CAS  PubMed  Google Scholar 

  2. Batra A, Meisner JS, Darancet P, Chen Q, Steigerwald ML, Nuckolls C et al (2014) Molecular diodes enabled by quantum interference. Faraday Discuss 174:79–89

    CAS  PubMed  Google Scholar 

  3. Bushong N, Sai N, Di Ventra M (2005) Approach to steady-state transport in nanoscale conductors. Nano Lett 5:2569–2572

    Article  CAS  PubMed  Google Scholar 

  4. Chen H, Fraser Stoddart J (2021) From molecular to supramolecular electronics. Nat Rev Mater 6:804–828

    Article  CAS  Google Scholar 

  5. Chen L, Hansen T, Franco I (2014) Simple and accurate method for time-dependent transport along nanoscale junctions. J Phys Chem C 118:20009–20017

    Article  CAS  Google Scholar 

  6. Chen LL, Zhao L, Wang ZG, Liu SL, Pang DW (2022) Near-infrared-II quantum dots for in vivo imaging and cancer therapy. Small 18:2104567

    Article  CAS  Google Scholar 

  7. Datta S (2004) Electrical resistance: an atomistic view. Nanotechnology 15:S433

    Article  CAS  Google Scholar 

  8. Datta S (2005) Quantum transport: atom to transistor. Cambridge University press

    Book  Google Scholar 

  9. Di Ventra M, Todorov TN (2004) Transport in nano scale systems: the microcanonical versus grand-canonical picture. J Phys Condens Matter 16:8025

    Article  Google Scholar 

  10. Garrigues AR, Yuan L, Wang L, Mucciolo ER, Thompon D, Del Barco E et al (2016) A single-level tunnel model to account for electrical transport through single molecule-and self-assembled monolayer-based junctions. Sci Rep 6:26517

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  11. Hod O, Kronik L (2023) The Driven Liouville von Neumann approach to electron dynamics in open quantum systems. Israel J Chem 63:e202300058

    Article  CAS  Google Scholar 

  12. Huang Y-M, Singh KJ, Liu A-C, Lin C-C, Chen Z, Wang K et al (2020) Advances in quantum-dot-based displays. Nanomaterials 10:1327

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  13. Jha D, Dixit A, Sushrutha A, Patel PK (2022) Optical simulations and optimization of highly efficient GaAs based quantum dot solar cell. Opt Commun 523:128717

    Article  CAS  Google Scholar 

  14. Karmakar S (2022) Ternary logic flip-flops using quantum dot gate field effect transistor (QDGFET). Silicon 14:12553–12565

    Article  CAS  Google Scholar 

  15. Kim T, Liu Z-F, Lee C, Neaton JB, Venkataraman L (2014) Charge transport and rectification in molecular junctions formed with carbon-based electrodes. Proc Natl Acad Sci 111:10928–10932

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  16. Klimov VI (2010) Nanocrystal quantum dots. CRC Press

    Google Scholar 

  17. Kornilovitch P, Bratkovsky A, Williams RS (2002) Current rectification by molecules with asymmetric tunneling barriers. Physical Review B 66:165436

    Article  Google Scholar 

  18. Lin Y, Zhan X (2013) Organic solar cells based on small molecules. Organ Optoelectron:375–405

  19. Liu Z-F, Neaton JB (2017) Voltage dependence of molecule–electrode coupling in biased molecular junctions. J Phys Chem C 121:21136–21144

    Article  CAS  Google Scholar 

  20. Paulsson M, Zahid F, Datta S, Goddard W (2003) Handbook of nanoscience, engineering and technology. CRC Press, Boca Raton, FL

    Google Scholar 

  21. Peng H, Li Q, Hu M, Xiao L, Lu J, Zhuang L (2018) Alkaline polymer electrolyte fuel cells stably working at 80° C. J Power Sources 390:165–167

    Article  CAS  Google Scholar 

  22. Perrin ML, Galan E, Eelkema R, Grozema F, Thijssen JM, van der Zant HS (2015) Single-molecule resonant tunneling diode. J Phys Chem C 119:5697–5702

    Article  CAS  Google Scholar 

  23. Ramachandran K, Deepa G, Namboori K (2008) Computational chemistry and molecular modeling: principles and applications. Springer Science & Business Media

    Google Scholar 

  24. Rossi TP, Shegai T, Erhart P, Antosiewicz TJ (2019) Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling. Nat Commun 10:3336

    Article  PubMed  PubMed Central  Google Scholar 

  25. Sánchez CG, Stamenova M, Sanvito S, Bowler D, Horsfield AP, Todorov TN (2006) Molecular conduction: do time-dependent simulations tell you more than the Landauer approach. J Chem Phys 124:214708

    Article  PubMed  Google Scholar 

  26. Taubmann G (1992) Calculation of the Hückel parameter β [beta] from the free-electron model. J Chem Educ 69(2):96

    Article  CAS  Google Scholar 

  27. Taylor J, Brandbyge M, Stokbro K (2002) Theory of rectification in tour wires: the role of electrode coupling. Phys Rev Lett 89:138301

    Article  PubMed  Google Scholar 

  28. Tian D, Ma H, Huang G, Gao M, Cai F, Fang Y et al (2023) A review on quantum dot light-emitting diodes: from materials to applications. Adv Opt Mater 11:2201965

    Article  CAS  Google Scholar 

  29. Verzijl C, Seldenthuis J, Thijssen J (2013) Applicability of the wide-band limit in DFT-based molecular transport calculations. J Chem Phys 138:094102

    Article  CAS  PubMed  Google Scholar 

  30. Wu J, Wang ZM (2014) Quantum dot molecules. Springer

    Book  Google Scholar 

  31. Xiang D, Wang X, Jia C, Lee T, Guo X (2016) Molecular-scale electronics: from concept to function. Chem Rev 116:4318–4440

    Article  CAS  PubMed  Google Scholar 

  32. Xue X, Chen M, Luo Y, Qin T, Tang X, Hao Q (2023) High-operating-temperature mid-infrared photodetectors via quantum dot gradient homojunction. Light Sci Appl 12:2

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  33. Yates K (2012) Hückel molecular orbital theory. Elsevier

    Google Scholar 

  34. Zelovich T, Hansen T, Tuckerman ME (2022) A Green’s function approach for determining surface induced broadening and shifting of molecular energy levels. Nano Lett 22:9854–9860

    Article  CAS  PubMed  Google Scholar 

  35. Zelovich T, Kronik L, Hod O (2014) State representation approach for atomistic time-dependent transport calculations in molecular junctions. J Chem Theory Comput 10:2927–2941

    Article  CAS  PubMed  Google Scholar 

  36. Zelovich T, Kronik L, Hod O (2015) Molecule–lead coupling at molecular junctions: relation between the real-and state-space perspectives. J Chem Theory Comput 11:4861–4869

    Article  CAS  PubMed  Google Scholar 

  37. Zhou L, Neukirch AJ, Vogel DJ, Kilin DS, Pedesseau L, Carignano MA et al (2018) Density of states broadening in CH3NH3PbI3 hybrid perovskites understood from ab initio molecular dynamics simulations. ACS Energy Letters 3:787–793

    Article  CAS  Google Scholar 

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Acknowledgements

The authors would like to thank Mr. Saeed Talei with the University of Miskolc, Hungary for helping us with Gaussian software simulations.

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Authors and Affiliations

  1. Faculty of Electrical and Computer Engineering, Semnan University, Semnan, Iran

    Majid Malek & Mohammad Danaie

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  1. Majid Malek
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  2. Mohammad Danaie
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Contributions

Design, analysis, and investigation: MM, writing—original draft preparation: MM, writing—review and editing: MD, supervision: MD.

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Correspondence to Mohammad Danaie.

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We the undersigned declare that the manuscript entitled “A single molecule diode based on gold electrodes and benzene molecule: Conductivity and coupling analysis” is original, has not been fully or partly published before, and is not currently being considered for publication elsewhere. Also, results are presented clearly, honestly, and without fabrication, falsification, or inappropriate data manipulation. We confirm that the manuscript has been read and approved by all named authors and that there are no other persons who satisfied the criteria for authorship but are not listed. We further confirm that the order of authors listed in the manuscript has been approved by all of us.

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Malek, M., Danaie, M. A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis. J Mol Model 29, 332 (2023). https://doi.org/10.1007/s00894-023-05740-z

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