Title of Paper:Theoretical study of electronic structure and excited states properties of two dyes for dye-sensitized solar cells

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Date of Publication:2009-07-01

Journal:MOLECULAR PHYSICS

Included Journals:SCIE、EI

Volume:107

Issue:23-24

Page Number:2569-2577

ISSN No.:0026-8976

Key Words:dye molecule; dye-sensitized solar cells; quantum chemical method; excited state

Abstract:Two conjugated organic dyes comprising the benzo[b]furan moieties as the electron donor and cyanoacetic acid moieties as the electron acceptor/anchoring groups have been investigated using a quantum chemical method. The molecular equilibrium geometries and ground state character were studied using density functional theory. Absorption spectra were obtained using time-dependent density functional theory and semiempirical ZINDO. The nature of absorption spectra was further studied using 2D and 3D real-space analysis; here, 2D real-space analysis showed electron-hole coherence, and 3D real-space analysis showed intramolecular charge transfer during photo-excitation. As important parameters, excited state oxidation potential and driving force energy were obtained to reveal the relationship between molecular structure and performance of two compounds.