| Texto completo | |
| Autor(es): |
Khalid, Muhammad
;
Jamal, Sadia
;
Braga, Ataualpa Albert Carmo
;
Haroon, Muhammad
;
Alotaibi, Rajeh
;
Chen, Ke
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF SAUDI CHEMICAL SOCIETY; v. 28, n. 4, p. 14-pg., 2024-07-08. |
| Resumo | |
The non-fullerene acceptor (NFA) chromophores have sparked scientific and economic interest, due to their rapid advancements in power conversion efficiencies. Therefore, a series of new chlorothiazole based compounds (STM1-STM6) with A1-pi-A2-pi-A1 configuration was designed using reference chromophore (STMR). Structural modifications were made via incorporating selenophene and extended acceptor units, to enhance photovoltaic response in the designed materials. Density functional theory/time dependent-density functional theory (DFT/ TD-DFT) calculations were executed at M06/6-311G (d,p) level to investigate key electronic and photovoltaic properties of STM1-STM6. So, various analyses such as UV-Visible, frontier molecular orbitals (FMOs), transition density matrix (TDM), density of states (DOS), open circuit voltage (Voc) and binding energy (Eb) were conducted to comprehend the photovoltaic properties. The designing in structural aspects with terminal acceptors and pi-linker induced a reduction in energy gaps (Delta E = 2.078-2.237 eV) with an enhancement in the bathochromic shift (lambda max = 744.650-798.250 nm in chloroform) than reference compound. A higher exciton dissociation rate was observed in all the compounds due to lower binding energy values (Eb = 0.525-0.572 eV). Additionally, TDM and DOS findings further endorsed the effective charge delocalization from HOMO to LUMO. Among all the examined compounds, STM3 exhibited the smallest band gap (2.078 eV), highest absorption maxima (798.250 nm), and the lowest exciton binding energy (0.525 eV), indicating significant electronic properties. Moreover, Voc analysis was conducted with respect to HOMOPBDBT-LUMOacceptor for all the designed chromophores; consequently, STM2 demonstrated a substantial Voc value of 1.647 V. Similarly, electron hole analysis was also conducted and significant electron and hole density was observed in all the investigated compounds, especially in STM2. The entitled compounds with photovoltaic potential would be considered as promising materials for the development of solar energy devices. (AU) | |
| Processo FAPESP: | 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos |
| Beneficiário: | Carlos Roque Duarte Correia |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |
| Processo FAPESP: | 11/07895-8 - Estudo teórico das reações de Heck-Matsuda |
| Beneficiário: | Ataualpa Albert Carmo Braga |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |
| 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 |