| Texto completo | |
| Autor(es): |
Khalid, Muhammad
[1]
;
Momina
;
Imran, Muhammad
[2]
;
Rehman, Muhammad Fayyaz Ur
[3]
;
Braga, Ataualpa Albert Carmo
[4]
;
Akram, Muhammad Safwan
[5, 6]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Dept Chem, Rahim Yar Khan 64200 - Pakistan
[2] King Khalid Univ, Fac Sci, Dept Chem, POB 9004, Abha 61413 - Saudi Arabia
[3] Univ Sargodha, Inst Chem, Sargodha 40100 - Pakistan
[4] Univ Sao Paulo, Dept Quim Fundamental, Inst Quim, Av Prof LineuPrestes 748, BR-05508000 Sao Paulo - Brazil
[5] Teesside Univ, Natl Horizons Ctr, Darlington DL1 1HG, Durham - England
[6] Teesside Univ, Sch Hlth & Life Sci, Middlesbrough TS1 3BX, Cleveland - England
Número total de Afiliações: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | SCIENTIFIC REPORTS; v. 11, n. 1 OCT 13 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
Considering the increased demand and potential of photovoltaic devices in clean, renewable electrical and hi-tech applications, non-fullerene acceptor (NFA) chromophores have gained significant attention. Herein, six novel NFA molecules IBRD1-IBRD6 have been designed by structural modification of the terminal moieties from experimentally synthesized A2-A1-D-A1-A2 architecture IBR for better integration in organic solar cells (OSCs). To exploit the electronic, photophysical and photovoltaic behavior, density functional theory/time dependent-density functional theory (DFT/TD-DFT) computations were performed at M06/6-311G(d,p) functional. The geometry, electrical and optical properties of the designed acceptor molecules were compared with reported IBR architecture. Interestingly, a reduction in bandgap (2.528-2.126 eV), with a broader absorption spectrum, was studied in IBR derivatives (2.734 eV). Additionally, frontier molecular orbital findings revealed an excellent transfer of charge from donor to terminal acceptors and the central indenoindene-core was considered responsible for the charge transfer. Among all the chromophores, IBRD3 manifested the lowest energy gap (2.126 eV) with higher lambda(max) at 734 and 745 nm in gaseous phase and solvent (chloroform), respectively due to the strong electron-withdrawing effect of five end-capped cyano groups present on the terminal acceptor. The transition density matrix map revealed an excellent charge transfer from donor to terminal acceptors. Further, to investigate the charge transfer and open-circuit voltage (V-oc), PBDBT donor polymer was blended with acceptor chromophores, and a significant V-oc (0.696-1.854 V) was observed. Intriguingly, all compounds exhibited lower reorganization and binding energy with a higher exciton dissociation in an excited state. This investigation indicates that these designed chromophores can serve as excellent electron acceptor molecules in organic solar cells (OSCs) that make them attractive candidates for the development of scalable and inexpensive optoelectronic devices. (AU) | |
| 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 |
| 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 |