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Indexed by:Journal Papers

Date of Publication:2020-04-15

Journal:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Included Journals:SCIE

Volume:120

Issue:8

ISSN No.:0020-7608

Key Words:DFT simulations; indacenodithiophene; molecular design; organic dyes

Abstract:Indacenodithiophene (IDT)-based high-efficiency photovoltaics have received increasing attention recently. This paper reports a density functional theory investigation of the electronic and optical properties of three IDT-based organic dyes together with the dye/(TiO2)(46) interface. In order to enhance the photoelectric properties of IDT dyes, this paper considers two methods for the structure modification of the experimentally reported dye DPInDT (J. Org. Chem. 2011, 76, 8977): the extension of the conjugation length by dithienothiophene as well as the heteroatom substitution of the bridging atoms by electron-rich nitrogen atoms. Our calculations show that both methods obviously affect the distributions of the molecular orbitals and notably red shift the absorption peaks of around 20 nm, with the former method demonstrating enhanced light harvesting efficiency. The structure modifications proposed also enhance the emission spectrum properties for IDT-based organic dyes. The calculated ultrafast injection time of electrons from the excited state of IDT dyes to the (TiO2)(46) belongs to the femtosecond order of magnitude, and is ideal for efficient photoelectric conversion process in dye-sensitized solar cells (DSSCs) applications. The IDT dyes designed in this paper have good electronic and spectroscopic properties. This study is expected to provide useful guidance for the development of novel IDT dyes for applications in DSSCs.