| Texto completo | |
| Autor(es): |
Orenha, Renato P.
;
Ramos, Salvador B.
;
Natal, Maria L. L.
;
Gomes, Marcio H. A.
;
Munoz-Castro, Alvaro
;
Madureira, Leticia M. P.
;
Caramori, Giovanni F.
;
Piotrowski, Mauricio J.
;
Parreira, Renato L. T.
Número total de Autores: 9
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF PHYSICAL ORGANIC CHEMISTRY; v. 37, n. 7, p. 10-pg., 2023-11-28. |
| Resumo | |
The design of organic solar cells, OSCs, requests a more efficient configuration of photoactive layers composed of p-type (quinoxaline, Qx) and n-type (naphthalene diimide, NDI) semiconductors that enable light harvesting along with a high-power conversion efficiency. Here, Qx-(phenyl or Ph) and NDI structures have been modulated using both electron withdrawing (EWG) and electron donating (EDG) groups such as -F, -NHCOCH3, -OCH3, -OH, -CHO, -COOCH3, -COOH, -CN, -SO3H, and -NO2, aiming to design an effective photoactive p-n layer. The HOMO-LUMO gap of Qx-Ph can be tuned to the visible light spectrum by the addition of EWG in the Qx ring (decreasing the LUMO energy) and by EDG in the Ph ring (increasing the HOMO energy). The analyzed complexes show key electronic properties in organic solar cells with large power conversion efficiency. Descriptive data analysis suggests that the magnitude of the non-covalent interactions in donor horizontal ellipsis $$ \dots $$ acceptor (D horizontal ellipsis $$ \dots $$ A) complexes is expected to play a role in the efficiency of OSCs. The results will contribute to a more effective design of the photoactive layer in OSCs. Descriptors that can be used for the design of organic semiconductors have been selected here through the analysis of donor horizontal ellipsis $$ \dots $$ acceptor (D horizontal ellipsis $$ \dots $$ A) interactions. image (AU) | |
| Processo FAPESP: | 17/24856-2 - O Mecanismo da Reação de Substituição do Ligante Nitrosil por Aqua em Compostos de Coordenação de Rutênio |
| Beneficiário: | Renato Pereira Orenha |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| Processo FAPESP: | 11/07623-8 - Utilização de métodos mecânicos-quânticos para estudo das ligações e interações químicas em sistemas auto-organizados com aplicação em catálise, química medicinal, eletrocromismo, armazenamento e conversão de energia |
| Beneficiário: | Renato Luis Tame Parreira |
| Modalidade de apoio: | Auxílio à Pesquisa - Jovens Pesquisadores |