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: | J.M.B. Ndjaka, Richard Arnaud Yossa Kamsi, Fridolin Tchangnwa Nya, Côme Damien Désiré Mveme, G.W. Ejuh |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
business.industry Hyperpolarizability 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Piezoelectricity Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials 010309 optics chemistry.chemical_compound Aniline Thermal conductivity PEDOT:PSS chemistry 0103 physical sciences Optoelectronics Molecule Density functional theory Electrical and Electronic Engineering 0210 nano-technology business Poly(3 4-ethylenedioxythiophene) |
| Zdroj: | Optical and Quantum Electronics. 52 |
| ISSN: | 1572-817X 0306-8919 |
| DOI: | 10.1007/s11082-020-02492-5 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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