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Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications

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Abstract

In this study, we have determined the molecular structures of methyl phenalenyl doped to zinc and copper, their optoelectronic, thermodynamic, and linear and nonlinear optical (NLO) properties. We carried out a comparative study by using the density functional theory DFT/6-31++G**. The theoretical study of zinc methyl phenalenyl (ZMP) reveals an energy gap Egap of 3.54 eV, mean polarizability α0 of 207.42 a.u, first static hyperpolarizability β0 of 261.92 a.u, and free energy of Gibbs G of − 2469.099 Hartree. Moreover, substituting zinc by copper, the copper methyl phenalenyl (CuMP) proposed shows more interesting properties: its energy gap Egap (1.56 eV) exhibits good applications for electronic, thin films, and photonic devices and its high first static hyperpolarizability β0 (6678.75 a.u) makes the molecule to find applications in NLO devices comparatively to para-nitroaniline used as reference molecule. CuMP like ZMP can be used in memory storage devices due to free spin.

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Acknowledgements

We are thankful to the Council of Scientific and Industrial Research (CSIR), India for the financial support through Emeritus Professor scheme (Grant No.21 (0582)/03/EMR-II) to Prof. A.N. Singh of the Physics Department, Bahamas Hindu University, India which enabled him to purchase the Gaussian Software. We are most grateful to Emeritus Prof. A.N. Singh for donating this software to Physics Department, Gombe State University, Nigeria.

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Authors and Affiliations

  1. Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon

    Clovis Kabé & Fridolin Tchangnwa Nya

  2. Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon

    Geh Wilson Ejuh

  3. Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.O. Box 134, Bandjoun, Cameroon

    Geh Wilson Ejuh

  4. Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroun

    Jean Marie Ndjaka

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  1. Clovis Kabé
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Correspondence to Fridolin Tchangnwa Nya.

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Kabé, C., Tchangnwa Nya, F., Ejuh, G.W. et al. Comparative study of optoelectronic, thermodynamic, linear and nonlinear optical properties of methyl phenalenyl doped to zinc and copper and their applications. J Mater Sci: Mater Electron 31, 7898–7904 (2020). https://doi.org/10.1007/s10854-020-03328-4

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  • DOI: https://doi.org/10.1007/s10854-020-03328-4

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