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Enhancing the photoresponse by CdSe‐Dye‐TiO 2 ‐based multijunction systems for efficient dye‐sensitized solar cells: A theoretical outlook
Author(s) -
Manzoor Taniya,
Pandith Altaf Hussain
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26019
Subject(s) - dye sensitized solar cell , density functional theory , absorption (acoustics) , materials science , photochemistry , organic dye , homo/lumo , quantum dot , solar cell , optoelectronics , chemistry , molecule , chemical engineering , computational chemistry , organic chemistry , electrode , engineering , electrolyte , composite material
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‐(TiO 2 ) 6 multijunction systems in comparison with both the isolated dyes as well as dye‐TiO 2 systems. The absorption peaks were found to be mostly red‐shifted for (CdSe) 13 ‐Dye‐(TiO 2 ) 6 multijunction systems with respect to the Dye‐TiO 2 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 TiO 2 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.