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Electronic structure and photophysical properties of some promising organic molecules for organic solar cells

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Abstract

Context

Three novel organic semiconductors (Fig. 1), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the same core unit were reported. Thus, the influence of wing units on solar cell device performance parameters such us the opto-electronics properties, non-linear optics (NLO), electronic properties, and natural bond orbitals (NBO) were calculated in order to evincing molecular structure–property relations. The all studied molecules would be promising materials for photovoltaic applications, but molecule (c) could be an excellent candidate for high efficiency organic solar cells with a small energy gap, a lowest ΔGreg, highest Voc, and LHE values. According to all these results, it is seen that the wing units of the molecules affect both the opto-electronic properties and NLO properties more than the core units. These theoretical calculations is expected to obtain new strategies to synthesize efficient materials for organic solar cell devices.

Method

Density functional (DFT) and time-dependent density functional (TDDFT) theory simulations for the solar cell device performance parameters, non-linear optics, and natural bond analysis were performed using the Gaussian 09w software. The ground state properties of molecules have been studied with hybrid functional of Beckethree–Lee–Yang–Parr (B3LYP), and excited state properties have been calculated CAMB3LYP and our DFT calculations were performed using 6-31++G(d,p) basis set on fully optimized geometries.

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References

  1. Shirakawa H, Louis EJ, MacDiarmid AG, Chiang CK, Heeger AJ (1977) Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH)x. J Chem Soc Chem Commun 11(4):578–579

    Article  Google Scholar 

  2. Rasmussen SC (2011) Electrically conducting plastics: revising the history of conjugated organic polymers. Am Chem Soc 10:147–163

    Google Scholar 

  3. Arshad M, Arshad S, Haq HU, Janjhi FA, Khan FA, Tariq MA, Hassan T, Mehboob MY (2023) In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications. J Solid State Chem 323(124018):1–8

    Google Scholar 

  4. Iqbal MMA, Mehboob MY, Hassan T (2022) Theoretical study of the structure-activity relationship of the S-shaped acceptor molecules for organic solar cell applications. Mater Sci Semicond Process 106773(148):1–9

    Google Scholar 

  5. Mehboob MY, Hussain R, Irshad Z, Adnan M (2021) Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells. J Mol Model 27(226):1–16

    Google Scholar 

  6. Ahmad A (2014) Organic semiconductors for device applications: current trends and future prospects. J Polym Eng 34:279–338

    Article  CAS  Google Scholar 

  7. Senthilkumar RNK (2014) Charge transport and optical properties of cross-conjugated organic molecules: A theoretical study. Org Electron 15:1607–1623

    Article  Google Scholar 

  8. Guo X, Zhou N, Lou SJ, Smith J, Tice DB, Hennek JW, Ortiz RP, Navarrete JTL, Li S, Strzalka J, Chen LX, Chang RPH, Facchetti A, Marks TJ (2013) Polymer solar cells with enhanced fill factors. Nat Photonics 22(7):825–833

    Article  Google Scholar 

  9. Ahmed S, Kalita DJ (2018) Charge transport in isoindigo-dithiophenepyrrole based D-A type oligomers: A DFT/TD-DFT study for the fabrication of fullerene-free organic solar cells. J Chem Phys 149(23):234906–234917. https://doi.org/10.1063/1.5055306

    Article  CAS  PubMed  Google Scholar 

  10. Kukhta AV, Kukhta IN, Kukhta NA, Neyra OL, Meza E (2007) DFT study of the electronic structure of anthracene derivatives in their neutral, anion and cation forms. Journal of Physics B 10(41):1–7

    Google Scholar 

  11. Runge E, Gross EKU (1984) Density-functional theory for time-dependent systems. Phys Rev Lett 52(12):997–1000

    Article  CAS  Google Scholar 

  12. Adoma C, Barone V (1999) Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 110(13):6158–6170

    Article  Google Scholar 

  13. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B,15(46):6671–6687

    Article  Google Scholar 

  14. Baryshnikov GV, Minaev BF, Pittelkow ML, Nielsen CB, Salcedo R (2013) Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8] circulenes. J Mol Model 2(19):847–850

    Article  Google Scholar 

  15. Hlel A, Mabrouk A, Chemek M, Ben Khalifa I, Alimi K (2015) A DFT study of charge transfer and opto-electronic properties of some new materials involving carbazole units. Comp Cond Matter 3:30–40

    Google Scholar 

  16. Promodini S (2015) Third-order optical nonlinearity and optical power limiting of organic materials under cw laser Illumination, Phd. thesis. Manipal Institute of Technology, Manipal

    Google Scholar 

  17. Zhao K (2010) Theoretical study on nonlinear optical properties of organic chromophores in solutions. Phd Thesis. Department of Theoretical Chemistry School of Biotechnology Royal Institute of Technology Stockholm, Sweden

    Google Scholar 

  18. Ehrlich JE, Wu XL, Lee I-Y, Hu ZY, Roeckel H, Marder SR, Perry (1997). J Opt Lett 22:1843–1857

    Article  CAS  Google Scholar 

  19. Sekar N, Katariya S, Rhyman L, Alswaidan İA, Ramasami P (2019) Molecular and NLO properties of red fluorescent coumarins – DFT computations using long-range separated and conventional functionals. J Fluoresc 29(1):241–253

    Article  PubMed  Google Scholar 

  20. Cheng LT, Tam W, Stevenson SH, Meredith GR, Rikken G, Marder SR (1991) Experimental investigations of organic molecular nonlinear optical polarizabilities. 1. Methods and results on benzene and stilbene derivatives. J Phys Chem 95(26):10631–10643

    Article  CAS  Google Scholar 

  21. Kaatz P, Donley EA, Shelton DP (1998) A comparison of molecular hyperpolarizabilities from gas and liquid phase measurements. J Chem Phys 108(3):849–856

    Article  CAS  Google Scholar 

  22. Adant C, Dupuis M, Bredas JL (1995) Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects. Int J Quantum Chem 56(S29):497–507

    Article  Google Scholar 

  23. Uzun K, Sayın S, Tamer Ö, Çevik U (2021) Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications. J Mol Model 27(174):1–11

    Google Scholar 

  24. Scrocco E, Tomasi J (1979) Interpretation by means of electrostatic molecular potentials. Adv Quantum Chem 11:115

    Article  Google Scholar 

  25. Zhao D, Saputra RM, Song P, Yang Y, Ma F, Li Y (2020) Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-A-A structure. Sol Energy 201:872–883

    Article  CAS  Google Scholar 

  26. Zahid S, Rasool A, Ans M, Alrowaili ZA (2022) Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow bandgap donors for organic solar cells. Sol Energy 231(2):793–808

    Article  CAS  Google Scholar 

  27. He L-J, Sun Y, Li W, Wang J, Song M-X (2018) Highly-efficient sensitizer with zinc porphyrin as building block: Insights from DFT calculations. Sol Energy 137:283–290

    Article  Google Scholar 

  28. Mehboob MY, Hussain R, Khan MU, Adnan M, Umar A, Alvi MU, Ahmed M, Khalid M, Iqbal J, Akhtar MN, Zafar F, Shahi MN (2020) Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells. Comput Theor Chem 1186(112908):1–13

    Google Scholar 

  29. Mehboob MY, Hussain R, Khan MU, Adnan M, Umar A, Alvi MU, Yaqoob J, Khalid M (2022) Efcient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells. J Mol Model 28(125):1–16

    Google Scholar 

  30. Hassan T, Sajid I, Janjua MRSA, Shafiq Z, Mehboob MY, Sultan N (2023) Non-fullerene based photovoltaic materials for solar cell applications: DFT-based analysis and interpretation. Comput Theor Chem 1224(114128):1–10

    Google Scholar 

  31. Kanwal N, Hussain R, Sattar A, Asiri MA, Imran M, Hussain A, Yawer MA, Hussain R, Mehboob MY, Khalid M, Ayub K, Hassan T (2020) DFT based modeling of asymmetric non-fullerene acceptors for high-performance organic solar cell. Opt Quant Electron 54(546):1–20

    Google Scholar 

  32. Mehboob MY, Khan MU, Hussain R, Hussain RA, Ayub K, Sattar A, Ahmad MK, Irshad Z, Saira AM (2021) Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells. Spectrochim Acta A Mol Biomol Spectrosc 224(118873):1–11

    Google Scholar 

  33. Mehboob MY, Khan MU, Hussain R, Fatima R, Irshad Z, Adnan M (2023) Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells. J Theor Comput Chem 19(08):1–12

    Google Scholar 

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Funding

This study was supported by the Turkish Scientific and Research Council (TUBITAK) research grant (117F286).

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Authors and Affiliations

  1. Physics/Faculty of Science, Karadeniz Technical Univerity, Trabzon, Turkey

    Kübra Karaoğlu Uzun & Uğur Çevik

  2. Environmental/Enginneing Faculty, Giresun University, Giresun, Turkey

    Serkan Sayın

Authors
  1. Kübra Karaoğlu Uzun
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  2. Serkan Sayın
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  3. Uğur Çevik
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by K. K. U. and S. S. The first draft of the manuscript was written by K. K. U., and K. K. U. contributed to the previous versions of the manuscript. All authors read and approved the final version of the manuscript.

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Correspondence to Kübra Karaoğlu Uzun.

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Uzun, K.K., Sayın, S. & Çevik, U. Electronic structure and photophysical properties of some promising organic molecules for organic solar cells. J Mol Model 29, 323 (2023). https://doi.org/10.1007/s00894-023-05728-9

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