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Experimental and computational perspectives on linear and non-linear optical parameters of an orthorhombic crystal for optical limiting applications

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Abstract

4-Dimethylaminopyridinium 3,5-dinitrobenzoate (DMAPDNBA), a charge transfer complex, was synthesized and successfully grown by slow evaporation solution growth technique. Single-crystal X-ray diffractogram reveals that the material crystallizes in orthorhombic system with non-centrosymmetric space group P212121 with cell parameters a = 5.92 Å, b = 13.77 Å, c = 18.64 Å, and V = 1519 Å3. Powder XRD and FTIR spectral investigation were carried out to analyse the crystallinity of the material and for assigning vibrations to identify the different functional groups existing within the material. The optical transmittance in the visible and near IR (400–800 nm) regions with lower cutoff wavelength of 227 nm, luminescence spectrum, and the optical band gap of 5.45 eV sufficiently fulfilled the requirement for non-linear optical applications. The thermal exploration analysis (TG–DSC) confirmed the stable nature of the compound up to 190 °C, and dielectric constant measurement of the obtained sample enhanced the property of non-linear optical activity at higher frequencies. The mechanical property of DMAPDNBA was evaluated using Vickers’s hardness test which confirmed that the material belonged to the soft category. The frequency conversion efficiency of the grown sample was measured to be eightfold that of the reference potassium dihydrogen phosphate, which exploits the potentiality of the charge transfer complex to be used as a promising candidate for various laser-assisted NLO applications. Third-order non-linearity was measured adopting Z-Scan technique, and the optical limiting/switching efficiency of the complex was verified with the optical limiting threshold value of 10.64 J/cm2 and figure of merit property, confirming the capability of the material for switching applications. The threshold value of laser damage was found to be 1.74 GW/cm2. Theoretical investigations were performed using density functional theory (DFT-B3LYP) approach to estimate and predict various linear and non-linear optical properties of the DMAPDNBA complex. The first-order hyperpolarizability value of the DMAPDNBA molecule was found to be 19 times that of the standard organic crystal, urea. In short, all the above findings designate the candidature of the charge transfer complex, DMAPDNBA, for photonic applications.

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Acknowledgements

The authors sincerely thank SAIF-IIT Madras for performing single-crystal XRD analysis; Prof. P.K Das, Department of Inorganic chemistry, IISc-Bangalore, for providing laboratory facility to perform SHG measurement and LDT study; VIT-Chennai for microhardness studies; Sacred Heart College, Chennai, for impedance calculation; Mar-Ivanious college, Kerala University, for Z-Scan analysis; Nirmalagiri College, Kerala, and SAT campus, Kannur University, Kerala, for extending help to carry out various characterizations of the synthesized intermediate compound (complex).

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Authors and Affiliations

  1. School of Pure and Applied Physics, Payyanur Campus, Kannur University, Kannur, Kerala, 670327, India

    Sarath Ravi & Rakhi Sreedharan

  2. School of Chemical Sciences, Payyanur Campus, Kannur University, Kannur, Kerala, 670327, India

    K. R. Raghi & T. K. Manoj Kumar

  3. Indian Institute of Information Technology and Management, Trivandrum, Kerala, 695581, India

    K. R. Raghi & T. K. Manoj Kumar

  4. Department of Physics, Nehru Arts and Science College, Kanhangad, Kerala, 671314, India

    K. Naseema

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  1. Sarath Ravi
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Ravi, S., Sreedharan, R., Raghi, K.R. et al. Experimental and computational perspectives on linear and non-linear optical parameters of an orthorhombic crystal for optical limiting applications. Appl. Phys. A 126, 56 (2020). https://doi.org/10.1007/s00339-019-3234-0

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