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Theoretical study of metal‐free organic dyes based on different configurations for efficient dye‐sensitized solar cells
Author(s) -
Ferdowsi Parnian,
Mokhtari Javad
Publication year - 2016
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.25230
Subject(s) - dye sensitized solar cell , molar absorptivity , density functional theory , chemistry , absorption (acoustics) , acceptor , absorption spectroscopy , open circuit voltage , solar cell , photochemistry , molecular orbital , organic solar cell , electron acceptor , computational chemistry , materials science , molecule , optoelectronics , organic chemistry , electrolyte , voltage , electrode , polymer , physics , quantum mechanics , optics , composite material , condensed matter physics
Considering different solar dyes configuration, four novel metal‐free organic dyes based on phenoxazine as electron donor, thiophene and cyanovinylene linkers as the π ‐conjugation bridge and cyanoacrylic acid as electron acceptor were designed to optimize open circuit voltage and short circuit current parameters and theoretically inspected. Density functional theory and time‐dependent density functional theory calculations were used to study frontier molecular orbital energy states of the dyes and their optical absorption spectra. The results indicated that D2‐4 dyes can be suitable candidates as sensitizers for application in dye sensitized solar cells and among these three dyes, D3 showed a broader and more bathochromically shifted absorption band compared to the others. The dye also showed the highest molar extinction coefficient. This work suggests optimizing the configuration of metal‐free organic dyes based on simple D‐ π ‐A configuration containing alkyl chain as substitution, starburst conformation, and symmetric double D‐ π ‐A chains would produce good photovoltaic properties.