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01-08-2020

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

Authors: Côme Damien Désiré Mveme, Fridolin Tchangnwa Nya, Geh Wilson Ejuh, Richard Arnaud Yossa Kamsi, Jean Marie Bienvenu Ndjaka

Published in: Optical and Quantum Electronics | Issue 8/2020

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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 (E_gap) 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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Title: Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4-ethylenedioxythiophene), poly(3,4-ethylenedioxyselenophene) and their derivatives
Authors: Côme Damien Désiré Mveme
Fridolin Tchangnwa Nya
Geh Wilson Ejuh
Richard Arnaud Yossa Kamsi
Jean Marie Bienvenu Ndjaka
Publication date: 01-08-2020
Publisher: Springer US
Published in: Optical and Quantum Electronics / Issue 8/2020
Print ISSN: 0306-8919
Electronic ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-020-02492-5

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