Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives.

Autor: Mveme, Côme Damien Désiré, Tchangnwa Nya, Fridolin, Ejuh, Geh Wilson, Yossa Kamsi, Richard Arnaud, Ndjaka, Jean Marie Bienvenu
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Zdroj: Optical & Quantum Electronics; Aug2020, Vol. 52 Issue 8, pN.PAG-N.PAG, 1p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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