Abstract
In this work, we have investigated the optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of the poly (3,4-ethylenedioxythiophene)(PEDOT), poly(3,4-ethylenedioxyselenophene)(PEDOS) molecules and their chlorinated and fluorinated derivatives respectively by density functional theory DFT/6-31G (d, p) level of theory. Our results show that all these molecules have good optoelectronic properties, their gap energy (Egap) is between 2.3 eV and 2.6 eV, which shows that they are semi-conductor materials. The calculated thermodynamic properties highlight that these materials have a high thermal resistivity. The derivatives of PEDOT and PEDOS fluorinated and chlorinated also show that these molecules have good non-linear optical properties because the value of the first molecular hyperpolarizability β is higher than that of para-nitro aniline (p-NA) which is the reference molecule in non-linear optics. The piezoelectric coefficients of PEDOT (d = 23.51 pC.N−1) and PEDOS (d = 19.67pC.N−1) calculated show that these materials are potential candidates for applications in piezoelectricity.
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Acknowledgements
We are thankful to the Council of Scientific and Industrial Research (CSIR), India for financial support through Emeritus Professor scheme (GrantNo.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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Mveme, C.D.D., Tchangnwa Nya, F., Ejuh, G.W. et al. Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives. Opt Quant Electron 52, 373 (2020). https://doi.org/10.1007/s11082-020-02492-5
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DOI: https://doi.org/10.1007/s11082-020-02492-5