Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies

The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1–SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated grou...

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Bibliographic Details
Main Authors: Reda M. El-Shishtawy, Shaaban A. Elroby, Abdullah M. Asiri, Klaus Müllen
Format: Article
Language:English
Published: MDPI AG 2016-04-01
Series:International Journal of Molecular Sciences
Subjects:
squaraine dyes
TD-DFT
electron transfer
optical properties
HOMO-LUMO gap
Online Access:http://www.mdpi.com/1422-0067/17/4/487

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