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Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations

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Abstract

In recent years, designing high performance NLO materials is an interesting topic in nonlinear optics. In this work, the influence of hydrogen atoms substitution with chlorine and bromine atoms of BEDT-TTF (\({C}_{10}{H}_{8}{S}_{8}\)) on nonlinear optical, electronic, optoelectronic and thermodynamic properties is investigated by using ab-initio and density functional theory. The proposed materials exhibit good nonlinear optical response. Results obtained with B3LYP/cc-pVDZ method shown a better fit to experimental data than RHF/cc-pVDZ in terms of geometric parameters (bond lengths and bond angles). First and second hyperpolarizabilities (\(\beta\) and \(\gamma\)) values show that the proposed materials have very good optoelectronic and nonlinear optical properties. Energies gap, \({E}_{g}\) show that the molecules may have semi-conductors properties and hence have applications in the field of optoelectronic devices.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, University of Yaounde I, P.M.B 812, Yaounde, Cameroon

    G. F. Olinga Mbala, Z. Ntieche, J. M. B. Ndjaka & M. T. Ottou Abe

  2. Department of Physics, Faculty of Science, University of Maroua I, P.M.B 814, Maroua, Cameroon

    C. D. D. Mveme

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

    G. W. Ejuh

  4. Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.M.B 134, Bandjoun, Cameroon

    G. W. Ejuh

  5. Laboratory of Pharmaceutical Technology, Institute of Medical Research and Medicinal Plants Studies, P.O. Box 6163, Yaounde, Cameroun

    M. T. Ottou Abe

  6. Local Materials Promotion Authority (MIPROMALO), P.O. Box 2396, Yaounde, Cameroon

    Z. Ntieche

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  1. G. F. Olinga Mbala
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  2. C. D. D. Mveme
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Correspondence to M. T. Ottou Abe.

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Mbala, G.F.O., Mveme, C.D.D., Ntieche, Z. et al. Effect of chlorine and bromine on the nonlinear optical, electronic, optoelectronic and thermodynamic properties on the BEDT-TTF molecule: ab-initio and DFT calculations. Opt Quant Electron 53, 576 (2021). https://doi.org/10.1007/s11082-021-03211-4

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