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TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies

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Abstract

9,9-dioctyl-9H-fluorene (9DOF) is one of the most important molecule structures with unique photophysical properties. We investigated the Time-Dependent Density Functional Theory (TD-DFT), optical, morphological, ellipsometry, and laser characteristics of an oligomer 9,9,9′,9′,9″,9″-hexakis(octyl)-2,7′,2′,7″-trifluorene (9HOTF) with 9DOF as the core structure. The molecules were subjected to toluene cavitation for the TD-DFT studies, which showed that the high oscillator strength (ε) of the oligomer is 2.714 at 350 nm. The absorption spectra of the oligomer films were redshifted to different degrees compared to the solution, indicating the formation of a self-ordered β-phase. Oligomer films showed that β-phase aggregation increases with time and heating–cooling cycles; and influences the absorption and emission spectra. The computational studies of optical properties of 9HOTF were studied using Gaussian 06 software. Variable-angle spectroscopic ellipsometry (VASE) showed an excellent fitting for an extensive range of wavelengths, indicating that the calculated refractive index of the oligomer is very reliable. Optical parameters of the oligomer, such as bandgap, refractive index, and extinction coefficient, were also calculated. The oligomer produced intense amplified spontaneous emission (ASE) at 420 nm (fresh film) and 412 ± 2 nm (film after a day), attributed to the emission S0-1 vibration band with a full-width half-maximum (FWHM) of approximately 7 nm, when pumped using 355 nm, 5 ns Nd: YAG laser. Using the calculated refractive index, the distributed feedback (DFB) Bragg length (Λeff) was estimated to be 550 nm for n = 4. Holographic reflection grating with Λeff = 500 nm and 555 nm were selected, and 9HOTF was dropped and spin-coated to form optically pumped DFB lasers. The FWHM of the designed lasers were 1.0 ± 0.2 nm and 1.0 ± 0.2 nm, centered at 429 nm and 464 nm.

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Acknowledgements

This research was funded by Vice Deanship of Scientific Research Chairs, Deanship of Scientific Research, King Saud University.

Funding

Funding was supported by Vice Deanship of Scientific Research Chairs, Deanship of Scientific Research, King Saud University.

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Authors and Affiliations

  1. Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMISU), Riyadh, 13318, Saudi Arabia

    Mamduh J. Aljaafreh & Osamah Aldaghri

  2. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    M. M. Osman, Saradh Prasad & Mohamad S. AlSalhi

  3. Physics Department, Faculty of Science (Boys Branch), Al-Azhar University, Cairo, Egypt

    M. M. Osman

  4. Research Chair on Laser Diagnosis of Cancers, Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    Saradh Prasad & Mohamad S. AlSalhi

  5. Department of Physics, College of Science, Al-Hussein Bin Talal University, P.O.Box 20, Ma’an, Jordan

    Mou’ad A. Tarawneh

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  1. Mamduh J. Aljaafreh
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Contributions

Conceptualization, MJA, SP, and MSA; methodology MJA, SP, and MSA; software, MJA, SP, and MMO; formal analysis, MJA, SP, MAT and MMO; investigation, MJA, OA and SP; resources, MSA, MJA, SP; writing—original draft preparation, MJA, and SP; writing—review and editing MJA, SP, OA and MSA; supervision, MSA; funding acquisition, MSA All authors have read and agreed to the published version of the manuscript.

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Correspondence to Saradh Prasad or Mohamad S. AlSalhi.

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Aljaafreh, M.J., Osman, M.M., Prasad, S. et al. TD-DFT and optical properties of 9,9-dioctyl-9Hfluorene-based oligomer in a thin film and design of DFB laser using ellipsometry studies. J Mater Sci: Mater Electron 33, 22913–22925 (2022). https://doi.org/10.1007/s10854-022-09060-5

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