Autor(es)

Khalid, Muhammad ; Amir, Laiba ; Arshad, Muhammad ; Shafiq, Iqra ; Braga, Ataualpa Albert Carmo ; Alrashidi, Khalid Abdullah

• Tipo de documento: Artigo Científico
• Fonte: RSC ADVANCES; v. 15, n. 8, p. 12-pg., 2025-02-19.

Resumo

In the present study, phenylsulfonyl carbazole-based organic chromophores, abbreviated as PSCD1-PSCD6, were designed through tailoring the terminal group of a PSCR chromophore. Quantum chemical studies were carried out using the M06/6-311G(d,p) functional to understand the electronic, structural, chemical, and optical properties of the title chromophores. All the derivatives exhibited reduced band gaps with Delta E = 2.742-3.025 eV and significant bathochromic shifts with lambda max = 496.891-545.009 nm compared with PSCR. DOS and TDM investigations revealed that the central acceptor moiety plays a crucial role in charge transfer. The minimal binding energy values for PSCD1-PSCD6 indicated a greater rate of exciton dissociation and more effective charge transfer than PSCR. The studied compounds exhibited open-circuit voltages (Voc) ranging from 1.015 to 1.720 V. PSCD4 showed a significantly reduced band gap of 2.742 eV and a red-shifted absorption maximum of 545.009 nm, among all the studied chromophores. These findings suggest that all the designed organic chromophores might be utilized as reasonable photovoltaic materials. (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