Enhancing the photoresponse by CdSe‐Dye‐TiO2‐based multijunction systems for efficient dye‐sensitized solar cells: A theoretical outlook

This work presents theoretical modeling of some systems, using density functional theory (DFT), for enhancing the photoresponse of a dye‐sensitized solar cell. The optimization of the dye (NKX 2587) as well as the dye derivatives was carried out using B3LYP and 6‐311g (d,p) level of theory, using DF...

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Bibliographic Details
Published in:Journal of computational chemistry 2019-10, Vol.40 (28), p.2444-2452
Main Authors: Manzoor, Taniya, Pandith, Altaf Hussain
Format: Article
Language:English
Subjects:
Absorption
charge transfer
co‐sensitization
Density functional theory
Dye-sensitized solar cells
Dyes
Energy gap
Molecular orbitals
multijunction systems
Optimization
Photovoltaic cells
Quantum dots
sensitization
Solar cells
Titanium dioxide
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Summary:This work presents theoretical modeling of some systems, using density functional theory (DFT), for enhancing the photoresponse of a dye‐sensitized solar cell. The optimization of the dye (NKX 2587) as well as the dye derivatives was carried out using B3LYP and 6‐311g (d,p) level of theory, using DFT as incorporated in Gaussian 03 level of programming. The HOMO–LUMO energy gaps are lower for (CdSe)13‐Dye‐(TiO2)6 multijunction systems in comparison with both the isolated dyes as well as dye‐TiO2 systems. The absorption peaks were found to be mostly red‐shifted for (CdSe)13‐Dye‐(TiO2)6 multijunction systems with respect to the Dye‐TiO2 systems, indicating the enhancement of the absorption behavior of the dye sensitizer by its interaction with the CdSe framework. The results thus indicate some sort of co‐sensitization of the TiO2 by the dye sensitizer as well as the CdSe quantum dot and are hence expected to increase the efficiency of the solar device. © 2019 Wiley Periodicals, Inc. This work presents theoretical modeling of some systems, using density functional theory, for enhancing the photoresponse of a dye‐sensitized solar cell. This is achieved by (CdSe)13‐Dye‐(TiO2)6 multijunction systems. These systems show improvement in the absorption behavior indicating some sort of co‐sensitization of the TiO2 by the dye sensitizer as well as the CdSe quantum dot, which is expected to increase the efficiency of the solar device.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.26019