| Issue |
E3S Web Conf.
Volume 336, 2022
The International Conference on Energy and Green Computing (ICEGC’2021)
|
|
|---|---|---|
| Article Number | 00042 | |
| Number of page(s) | 9 | |
| DOI | https://doi.org/10.1051/e3sconf/202233600042 | |
| Published online | 17 January 2022 | |
DFT calculations on conjugated organic molecules based on thienothiophene for electronic applications
1 Polydisciplinary Faculty of Ouarzazate, Ibn Zohr University, Morocco
2 Faculty of Sciences Agadir, Ibn Zor University, Morocco
We report theoretical studies on the optoelectronic structural properties of five thienothiophene (T) conjugated π conjugates. The geometries, the prediction of the optoelectronic structural properties of the five compounds are studied by calculations of functional density theory (DFT). The absorption properties (λmax, Etr, f) of molecules are gained by the (DFT) B3LYP / 6-31G (d) ZINDO method, so that the most occupied molecular orbitals (HOMO), the least molecular orbitals occupied (LUMO), the energy deficit being calculated using the factor Gaussian 09 and its GaussView 5.0.8 graphical interface.
Key words: DFT / Structural properties / Optoelectronic properties / Thienothiophene / HOMO / LUMO / Gap
© The Authors, published by EDP Sciences, 2022
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