Structural modeling of 1,4 azaborine-based chromophores for organic solar cells using bracing units with benzothiophene-incorporated acceptors for exploration of photovoltaic behavior

Autor(es)

Khalid, Muhammad ; Shafiq, Iqra ; Ojha, Suvash Chandra ; Braga, Ataualpa A. C. ; Ahamad, Tansir ; Arshad, Muhammad

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY; v. 445, p. 17-pg., 2023-11-01.

Resumo

Non-fullerene (NF) compounds are currently being studied for potential use in organic solar cells and sustainable energy sources. Herein, a series of NF acceptor chromophores (CMP1-CMP7) with 1,4 azaborine central unit was fabricated via structural modulation of CMPR through redistribution of benzothiophene-incorporated terminal acceptors. Various DFT investigations such as frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), binding energy (Eb), UV-Visible and electron hole analyses were completed at MPW1PW91/6-311G (d,p) level to analyze photovoltaic properties of designed chromophores. All the designed compounds had a maximum absorption wavelength (& lambda;max) of 679.74-718.67 nm with reduced bandgap of 2.29-2.17 eV, as compared to CMPR chromophore (Egap = 2.32 eV and & lambda;max = 666.40 nm). Moreover, all derivatives except CMP1 (0.46 eV) shown less Eb (0.44-0.46 eV) than CMPR (0.46 eV). These lower binding energies of CMP2-CMP7 allow rapid excitation dissociation than CMPR, leading to the production of free charge carriers that was also supplemented by DOS as well as TDM investigations. Additionally, open circuit voltage (Voc) investigation was executed relative to HOMOJ52Cl-LUMOacceptor, and all the designed chromophores displayed an analogous voltage value with that of CMPR. The GRP outcomes are correlated with the energy gap values and depicted higher softness values. Interestingly, CMP7 was proven to be the best optoelectronic material demonstrating auspicious photovoltaic properties including the smallest bandgap (2.16 eV), maximum & lambda;max value (718.67 nm) in chloroform, lowest excitation energy (1.73 eV) and Eb value (0.44 eV). The results demonstrated that the end-capped modification with benzothiophene acceptors was proved to be an influential approach in acquiring desirable photovoltaic characteristics. (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: 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