DFT study of optical and electronic properties of anthracene containing PPEPPVs

E. Hleli; M. Mbarek; Z. Gouid; Christoph Ulbricht; Samir Romdhane; R. Ben Said; M. Guesmi; Daniel Ayuk Mbi Egbe; H. Bouchriha

doi:10.1016/j.jpcs.2019.109157

DFT study of optical and electronic properties of anthracene containing PPEPPVs

E. Hleli, M. Mbarek, Z. Gouid, Christoph Ulbricht, Samir Romdhane, R. Ben Said, M. Guesmi, Daniel Ayuk Mbi Egbe, H. Bouchriha

Institute of Polymeric Materials and Testing

Research output: Contribution to journal › Article › peer-review

Abstract

Using density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, molecular orbitals (LUMO, HUMO) as well as photoluminescence (PL), absorption and infrared spectra are calculated. Based on side chain and chain length effect we showed the band gap that decreased from 2.3eV for a monomer-AnE-PV to 2eV for a dimer-AnE-PV. In addition, DFT calculations were used likewise to examine the optoelectronic properties of the blend AnE-PV:PCBM and then their transfer energy. Therefore, the obtained results were compared with the experimental data AnE-PVstat thin film revealing a good agreements.

Original language	English
Article number	109157
Number of pages	9
Journal	Journal of Physics and Chemistry of Solids
Volume	136
DOIs	https://doi.org/10.1016/j.jpcs.2019.109157
Publication status	Published - Jan 2020

Fields of science

205 Materials Engineering
205011 Polymer engineering
205016 Materials testing
207106 Renewable energy
211908 Energy research
103023 Polymer physics
104018 Polymer chemistry
211909 Energy technology
104019 Polymer sciences

JKU Focus areas

Sustainable Development: Responsible Technologies and Management

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10.1016/j.jpcs.2019.109157

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@article{040f7718e34647839678635f740def77,

title = "DFT study of optical and electronic properties of anthracene containing PPEPPVs",

abstract = "Using density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, molecular orbitals (LUMO, HUMO) as well as photoluminescence (PL), absorption and infrared spectra are calculated. Based on side chain and chain length effect we showed the band gap that decreased from 2.3eV for a monomer-AnE-PV to 2eV for a dimer-AnE-PV. In addition, DFT calculations were used likewise to examine the optoelectronic properties of the blend AnE-PV:PCBM and then their transfer energy. Therefore, the obtained results were compared with the experimental data AnE-PVstat thin film revealing a good agreements.",

author = "E. Hleli and M. Mbarek and Z. Gouid and Christoph Ulbricht and Samir Romdhane and \{Ben Said\}, R. and M. Guesmi and Egbe, \{Daniel Ayuk Mbi\} and H. Bouchriha",

year = "2020",

month = jan,

doi = "10.1016/j.jpcs.2019.109157",

language = "English",

volume = "136",

journal = "Journal of Physics and Chemistry of Solids",

issn = "1879-2553",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - DFT study of optical and electronic properties of anthracene containing PPEPPVs

AU - Hleli, E.

AU - Mbarek, M.

AU - Gouid, Z.

AU - Ulbricht, Christoph

AU - Romdhane, Samir

AU - Ben Said, R.

AU - Guesmi, M.

AU - Egbe, Daniel Ayuk Mbi

AU - Bouchriha, H.

PY - 2020/1

Y1 - 2020/1

N2 - Using density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, molecular orbitals (LUMO, HUMO) as well as photoluminescence (PL), absorption and infrared spectra are calculated. Based on side chain and chain length effect we showed the band gap that decreased from 2.3eV for a monomer-AnE-PV to 2eV for a dimer-AnE-PV. In addition, DFT calculations were used likewise to examine the optoelectronic properties of the blend AnE-PV:PCBM and then their transfer energy. Therefore, the obtained results were compared with the experimental data AnE-PVstat thin film revealing a good agreements.

AB - Using density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, molecular orbitals (LUMO, HUMO) as well as photoluminescence (PL), absorption and infrared spectra are calculated. Based on side chain and chain length effect we showed the band gap that decreased from 2.3eV for a monomer-AnE-PV to 2eV for a dimer-AnE-PV. In addition, DFT calculations were used likewise to examine the optoelectronic properties of the blend AnE-PV:PCBM and then their transfer energy. Therefore, the obtained results were compared with the experimental data AnE-PVstat thin film revealing a good agreements.

UR - https://www.scopus.com/pages/publications/85071270556

U2 - 10.1016/j.jpcs.2019.109157

DO - 10.1016/j.jpcs.2019.109157

M3 - Article

SN - 1879-2553

VL - 136

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

M1 - 109157

ER -

DFT study of optical and electronic properties of anthracene containing PPEPPVs

Abstract

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