Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly
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Density functional theory study of optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of poly (3,4‑ethylenedioxythiophene), poly(3,4‑ethylenedioxyselenophene) and their derivatives Côme Damien Désiré Mveme1 · Fridolin Tchangnwa Nya1 · Geh Wilson Ejuh2,3 · Richard Arnaud Yossa Kamsi4 · Jean Marie Bienvenu Ndjaka4 Received: 8 April 2020 / Accepted: 27 July 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this work, we have investigated the optoelectronic, nonlinear optical, piezoelectric and thermodynamic properties of the poly (3,4-ethylenedioxythiophene)(PEDOT), poly(3,4ethylenedioxyselenophene)(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. Keywords Optoelectronic properties · Non-linear optical properties · Piezoelectric properties · Thermodynamic properties · PEDOT · PEDOS
* Fridolin Tchangnwa Nya [email protected] 1
Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon
2
Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, P. O. Box 39, Bambili, Cameroon
3
Department of General and Scientific Studies, IUT‑FV Bandjoun, University of Dschang, P.O. Box 134, Bandjoun, Cameroon
4
Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé, Cameroon
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1 Introduction In recent years, organic materials based on conjugated polymers are widely studied for the development of a variety of organic based electronic applications such as solar cells or photovoltaic cells, organic light emitting diodes (OLED), transistors, non-linear optical devices and electrochromic devices (Brédas 1995; Figà et al. 2009; Kirchmeyer and Reuter 2005). One of the most promising materials used in such applications is poly (3, 4-ethylenedioxythiophene), abbreviated as PEDOT. Highly stable and conductive in the oxidized state (Akoudad and Roncali 1998; Dietrich et al. 1994; Gerhard and Friedrich 1992; Groenendaal et al. 2000; Yamato et al. 1995), PEDOT can be incorporated into OLED structures as an effic
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