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• W4309479219 endingPage "107203" @default.
• W4309479219 startingPage "107203" @default.
• W4309479219 abstract "In this work, three recently synthesized D 1 -D 2 -π-A type dyes (DB-1/2/3) were regarded as the primary dyes and were theoretically investigated in the context of dye-sensitized solar cells (DSSCs). For each dye, a di (1-benzothieno)[3,2-b:2′,3′-d]pyrrole (DBTP) group (electron donor D 2 ) functions as a dual-electron-donor together with another electron donor (D 1 ). Through density functional theory and time-dependent density functional theory calculations, the ground-state information and the excited-state information was obtained to build structure-property connection for the dyes. In particular, the intramolecular charge transfer capacity was emphatically studied from multiple angles (via absorption spectra, frontier molecular orbitals, electron density difference, etc.). Some key parameters that affect the short-circuit current and the open-circuit voltage of DSSCs were calculated and compared. Finally, based on the primary dyes, four new D 1 -DBTP-π-A type dyes (D1/2/3/4) were designed with the aim of improving the performances of these type dyes. Our research theoretically explains why DB-1 characterized by a triphenylamine unit as D 1 preforms better than the other two primary dyes experimentally. Furthermore, it is predicted that due to the best light-harvesting ability, the designed dye D4 with a coumarin unit as D 1 is expected to surpass DB-1 and become the most promising and potential for DSSCs among all the dyes in this work." @default.
• W4309479219 created "2022-11-28" @default.
• W4309479219 creator A5018952038 @default.
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• W4309479219 date "2023-02-01" @default.
• W4309479219 modified "2023-09-26" @default.
• W4309479219 title "Investigation and design of efficient intramolecular charge transfer dyes with DBTP-based dual-electron-donor structure" @default.
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• W4309479219 doi "https://doi.org/10.1016/j.mssp.2022.107203" @default.
• W4309479219 hasPublicationYear "2023" @default.
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