Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells

Autor(es)

Khan, Muhammad Usman ^[1] ; Iqbal, Javed ^{[2, 3]} ; Khalid, Muhammad ^[4] ; Hussain, Riaz ^[5] ; Carmo Braga, Ataualpa Albert ^[6] ; Hussain, Munawar ^[4] ; Muhammad, Shabbir ^{[7, 8]}

Afiliação do(s) autor(es)

^[1] Govt Coll Univ, Dept Appl Chem, Faisalabad 38000 - Pakistan

^[2] Univ Agr Faisalabad, Dept Chem, Faisalabad 38000 - Pakistan

^[3] Univ Agr Faisalabad, Punjab Bioenergy Inst, Faisalabad 38040 - Pakistan

^[4] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan

^[5] Univ Okara, Dept Chem, Okara 56300 - Pakistan

^[6] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil

^[7] King Khalid Univ, Coll Sci, Dept Phys, POB 9004, Abha 61413 - Saudi Arabia

^[8] King Khalid Univ, RCAMS, POB 9004, Abha 61413 - Saudi Arabia

• Tipo de documento: Artigo Científico
• Fonte: RSC ADVANCES; v. 9, n. 45, p. 26402-26418, AUG 22 2019.
• Citações Web of Science: 5

Resumo

To address the increasing demand of efficient photovoltaic compounds for modern hi-tech applications, efforts have been made herein to design and explore triazatruxene-based novel donor materials with greater efficiencies. Five new molecules, namely M1-M5, were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) of well known experimentally synthesized JY05 dye (reference R), and their optoelectronic properties are evaluated to be used as donor molecules in organic solar cells. In these molecules M1-M5, triazatruxene acts as a donor unit and benzene spaced different end-capped moieties including 2-(4-(dicyanomethylene)-2-thioxothiazolidin-3-yl)acetic acid (A1), (E)-2-(4-(1-cyano-2-methoxy-2-oxoethylidene)-2-thioxothiazolidin-3-yl)ac etic acid (A2), (Z)-2-(3 `-ethyl-4 `-oxo-2,2 `-dithioxo-3 `,4 `-dihydro-2 ` H,5H-{[}4,5 `-bithiazolylidene]-3(2H)-yl)acetic acid (A3), (Z)-2-(4 `-(dicyano-methylene)-3 `-ethyl-2,2 `-dithioxo-3 `,4 `-dihydro-2 ` H,5H-{[}4,5 `-bithiazol-ylidene]-3(2H)-yl)acetic acid (A4) and 2-((4Z,4 ` E)-4 `-(1-cyano-2-methoxy-2-oxoethylidene)-3 `-ethyl-2,2 `-dithioxo-3 `,4 `-dihydro-2 ` H,5H-{[}4,5 `-bithiazolylidene]-3(2H)-yl)acetic acid (A5) respectively, as acceptor units. The electronic, photophysical and photovoltaic properties of the designed molecules M1-M5 have been compared with reference molecule R. All designed molecules exhibit reduced energy gap in the region of 1.464-2.008 eV as compared to reference molecule (2.509 eV). Frontier molecular orbital (FMO) surfaces confirm the transfer of charge from donor to acceptor units. All designed molecules M1-M5 exhibited an absorption spectrum in the visible region and they were broader as compared to that of reference R. Especially, M5 with highest lambda(max) value 649.26 nm and lowest transition energy value 1.90 eV was accredited to the strong electron withdrawing end-capped acceptor moiety A5. The highest value of open circuit voltage (V-oc) 1.02 eV with respect to HOMOdonor-LUMOBTP-4Cl was shown by M5 among all investigated molecules which was 0.15 V larger than reference molecule R. The designed molecule M5 is proven to be the best candidate for both electron and hole transport mobilities due to its smallest lambda(e) (0.0212 eV) and lambda(h) (0.0062 eV) values among all studied molecules. (AU)

• Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
• Beneficiário: Ataualpa Albert Carmo Braga
• Linha de fomento: Auxílio à Pesquisa - Regular
• Processo FAPESP: 11/07895-8 - Estudo teórico das reações de Heck-Matsuda
• Beneficiário: Ataualpa Albert Carmo Braga
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado
• 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
• Linha de fomento: Auxílio à Pesquisa - Temático