| Texto completo | |
| Autor(es): |
Khalid, Muhammad
;
Shafiq, Iqra
;
Imran, Muhammad
;
Jawaria, Rifat
;
Braga, Ataualpa Albert Carmo
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Synthetic Metals; v. 303, p. 10-pg., 2024-01-31. |
| Resumo | |
Researchers are presently concentrating on utilization of fullerene-free organic chromophores as efficient materials for solar cells to align with the demands of modern technology. Keeping in view the importance of nonfullerene, a group of V-shape naphthalene diimide-based chromophores (MBPV1-MBPV5) for OSCs with A2-pi-A1-D-pi-A2 framework were designed by modifying their pi-spacer and A1 acceptor. Analyses like absorption properties (UV-Vis), open circuit voltage (Voc), frontier molecular orbital (FMOs), transition density matrix (TDM), the density of state (DOS), and power conversion efficiencies (PCEs) were executed at MPW1PW91/6-31(d,p) functional, to study the key electronic properties of the naphthalene based compounds. Structural modeling with pi-spacer and acceptor moieties causes a reduction in band gap with broader absorption spectra particularly in MBPV4 (Delta E=2.011 eV and lambda max =682.996 nm). An effective transfer of charge towards LUMO from HOMO orbital was studied which was further supported by DOS and TDMs heat maps. Further, open circuit voltage (Voc) analysis was performed with respect of HOMOP3HT-LUMOacceptor and among all the tailored chromophore, MBPV4 exhibited a significant Voc value: 2.296 V with a power conversion efficiency of 31.96%. The designed chromophores demonstrated favorable optoelectronic behavior. Hence, this research illustrates that the engineered chromophores with electron withdrawing units may offer a favorable option for constructing advanced organic solar cells in upcoming applications. (AU) | |
| Processo FAPESP: | 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea |
| Beneficiário: | Ataualpa Albert Carmo Braga |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |