Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells

Autor(es)

Khalid, Muhammad ^[1] ; Khan, Muhammad Usman ^[2] ; Ahmed, Saeed ^[1] ; Shafiq, Zahid ^[3] ; Alam, Mohammed Mujahid ^[4] ; Imran, Muhammad ^[4] ; Braga, Ataualpa Albert Carmo ^[5] ; Akram, Muhammad Safwan ^{[6, 7]}

Afiliação do(s) autor(es)

^[1] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan

^[2] Univ Okara, Dept Chem, Okara 56300 - Pakistan

^[3] Bahauddin Zakariya Univ, Inst Chem Sci, Multan 60800 - Pakistan

^[4] King Khalid Univ, Fac Sci, Dept Chem, POB 9004, Abha 61413 - Saudi Arabia

^[5] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Ave Prof LineuPrestes 748, BR-05508000 Sao Paulo - Brazil

^[6] Teesside Univ, Sch Hlth & Life Sci, Middlesbrough TS1 3BA, Cleveland - England

^[7] Teesside Univ, Natl Horizons Ctr, Darlington DL1 1HG, Durham - England

• Tipo de documento: Artigo Científico
• Fonte: SCIENTIFIC REPORTS; v. 11, n. 1 NOV 2 2021.
• Citações Web of Science: 0

Resumo

Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo{[}1,2-:4,5-c `]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (Delta Epsilon) in the range of 2.17-2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher lambda(max) values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54-1.78 V) in accordance with HOMOdonor-LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of lambda(e)(0.00285-0.00370 E-h) and lambda(h)(0.00847-0.00802 E-h) than BDD-IN {[}lambda(e)(0.00700 E-h) and lambda(h)(0.00889 E-h)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility. (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
• 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