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Molecular design of organic dyes with diketopyrrolopyrrole for dye‐sensitized solar cell: A theoretical approach
Author(s) -
Wang ChengLong,
Wang Jian,
Bai FuQuan,
Chen Jie,
Zhang HongXing
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24611
Subject(s) - density functional theory , dye sensitized solar cell , oscillator strength , dipole , homo/lumo , band gap , solar cell , absorption (acoustics) , photochemistry , organic solar cell , conduction band , materials science , adsorption , absorption spectroscopy , chemistry , metal , computational chemistry , optoelectronics , molecule , spectral line , physics , organic chemistry , optics , polymer , electrode , quantum mechanics , electrolyte , composite material , astronomy , electron
Three designed metal‐free dyes based on 3‐(10‐butyl‐8‐(methylthio)‐10H‐phenothiazin‐3‐yl)‐2‐cyanoacrylic acid (V5) are investigated by density functional theory (DFT) and time‐dependent DFT to improve the efficiency of V5‐based solar cell devices. We have studied the geometrical structures, excitations, electronic structures, and conduction band shift caused by dye adsorption. The results indicate that the designed dyes have several merits compared with V5 including: (i) smaller energy band gaps and the LUMO closer to conduction band of TiO 2 ; (ii) wider absorption spectra and higher oscillator strength; (iii) larger dipole moment that lead to higher V oc value. Our work suggests that the modification of π‐bridge with diketopyrrolopyrrole unit is very effective for designing novel metal‐free dyes with improved performance for dye‐sensitized solar cells (DSSCs). These findings are expected to provide a bright way to design new efficient metal‐free organic DSSCs. © 2014 Wiley Periodicals, Inc.