| Journal: | Ecletica quimica |
| Database: | |
| System number: | 000552398 |
| ISSN: | 0100-4670 |
| Authors: | Jabha, Mohamed1 El Alaoui, Abdellah2 Jarid, Abdellah3 Mabrouk, El Houssine4 |
| Institutions: | 1University of Moulay Ismail, Faculty of Sciences and Technics, Errachidia, Morocco.University of Cadi Ayyad, Faculty of Sciences Semlalia, Marrakech, Morocco., 2University of Moulay Ismail, Faculty of Sciences, Meknes, Morocco., 3University of Cadi Ayyad, Faculty of Sciences Semlalia, Marrakech, Morocco., 4University of Moulay Ismail, Faculty of Sciences and Technics, Errachidia, Morocco.Sidi Mohamed Ben Abdellah University, Faculty of Sciences, Fez, Morocco., |
| Year: | 2022 |
| Volumen: | 47 |
| Number: | 1 |
| Pages: | 40-54 |
| Country: | Brasil |
| Language: | Inglés |
| English abstract | This work consists of theoretically studying the electronic and optical properties of 9-(4-octyloxyphenyl)-2.7-divinyl-carbazole (PCrV) oligomers. This study has been undertaken using the density functional theory (DFT) method at the B3LYP/6-31G (d,p) level and BP86/6-31G (d,p) level of theory. To evaluate the PCrV-basis systems properties, the structural optimization without geometrical restrictions was performed on the total potential energy surface (TPES). In order to ensure good absorption of radiation, the interest was in increasing the efficiency of the organic photovoltaic cell. For this effect, the (HOMO-LUMO) gap energy of such compounds was reduced in terms of geometric and electronic structure. The BP86 functional gives good results at the energy gap level, while other parameters using the B3LYP functional give the best results. |
| Full text: | Texto completo (Ver PDF) |
