First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes
In this work, we investigate the electrical and the optical properties of a new series of four acceptor–donor-acceptor oligothiophenes. In particular, we study the optimized geometries, the natural bond orbital (NBO) analysis, the nonlinear optical (NLO) properties, the Mulliken atomic charges, abso...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2022-01-01
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| Series: | Materials Science for Energy Technologies |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2589299122000325 |
| _version_ | 1797942965663956992 |
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| author | Said Zouitina Siham El Azze Meryem Bensemlali Mustapha Faqir El Baz Morad Mohammed El idrissi Abdessamad Tounsi |
| author_facet | Said Zouitina Siham El Azze Meryem Bensemlali Mustapha Faqir El Baz Morad Mohammed El idrissi Abdessamad Tounsi |
| author_sort | Said Zouitina |
| collection | DOAJ |
| description | In this work, we investigate the electrical and the optical properties of a new series of four acceptor–donor-acceptor oligothiophenes. In particular, we study the optimized geometries, the natural bond orbital (NBO) analysis, the nonlinear optical (NLO) properties, the Mulliken atomic charges, absorption spectra, and the electronic properties of such molecules using time-dependent density functional theory (TD-DFT) computations at the B3LYP/6-31G(d,p) level. Among others, we find that the resulting low energy band gap (Egap) values from the computed HOMO and LUMO frontier orbital energies can be supported by the NBO evaluation and good NLO response, including the large values of the first-order hyperpolarizability (β). |
| first_indexed | 2024-04-10T20:16:44Z |
| format | Article |
| id | doaj.art-9f0ffc1ded294dc4a1f489ab9fca09d1 |
| institution | Directory Open Access Journal |
| issn | 2589-2991 |
| language | English |
| last_indexed | 2024-04-10T20:16:44Z |
| publishDate | 2022-01-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Materials Science for Energy Technologies |
| spelling | doaj.art-9f0ffc1ded294dc4a1f489ab9fca09d12023-01-26T04:47:22ZengKeAi Communications Co., Ltd.Materials Science for Energy Technologies2589-29912022-01-015473480First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenesSaid Zouitina0Siham El Azze1Meryem Bensemlali2Mustapha Faqir3El Baz Morad4Mohammed El idrissi5Abdessamad Tounsi6RTACM, Faculty Polydisciplinary, Sultan Moulay Slimane University, Beni-Mellal, MoroccoESMaR, Faculty of Sciences, Mohammed V University in Rabat, Rabat, MoroccoLOBCE, Faculty of Sciences, University Chouaib Doukkali, El Jaadida, MoroccoLERMA, International the Rabat, Aero School of Engineering, Rabat, MoroccoESMaR, Faculty of Sciences, Mohammed V University in Rabat, Rabat, MoroccoTCPAM, Faculty Polydisciplinary, Sultan Moulay Slimane University, Beni-Mellal, Morocco; Corresponding author.RTACM, Faculty Polydisciplinary, Sultan Moulay Slimane University, Beni-Mellal, MoroccoIn this work, we investigate the electrical and the optical properties of a new series of four acceptor–donor-acceptor oligothiophenes. In particular, we study the optimized geometries, the natural bond orbital (NBO) analysis, the nonlinear optical (NLO) properties, the Mulliken atomic charges, absorption spectra, and the electronic properties of such molecules using time-dependent density functional theory (TD-DFT) computations at the B3LYP/6-31G(d,p) level. Among others, we find that the resulting low energy band gap (Egap) values from the computed HOMO and LUMO frontier orbital energies can be supported by the NBO evaluation and good NLO response, including the large values of the first-order hyperpolarizability (β).http://www.sciencedirect.com/science/article/pii/S2589299122000325PhotovoltaicsNLONBOTD-DFTπ-conjugateFirst order hyperpolarizability |
| spellingShingle | Said Zouitina Siham El Azze Meryem Bensemlali Mustapha Faqir El Baz Morad Mohammed El idrissi Abdessamad Tounsi First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes Materials Science for Energy Technologies Photovoltaics NLO NBO TD-DFT π-conjugate First order hyperpolarizability |
| title | First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes |
| title_full | First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes |
| title_fullStr | First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes |
| title_full_unstemmed | First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes |
| title_short | First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes |
| title_sort | first principles study of nonlinear optical and electronic properties of a π d π a configured compounds with novel oligothiophenes |
| topic | Photovoltaics NLO NBO TD-DFT π-conjugate First order hyperpolarizability |
| url | http://www.sciencedirect.com/science/article/pii/S2589299122000325 |
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