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Tuning optical properties of triphenylamine‐pyrrole by alkyl‐substituted thiobarbituric acid for dye‐sensitized solar cell
Author(s) -
Ibrahim Mohamed M.,
ElShafai Nagi M.,
ElMehasseb Ibrahim M.,
Abdou Safaa N.,
ElSheshtawy Hamdy S.
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6755
Subject(s) - triphenylamine , chemistry , homo/lumo , density functional theory , alkyl , intramolecular force , dye sensitized solar cell , solar cell , photochemistry , organic solar cell , pyrrole , computational chemistry , materials science , stereochemistry , molecule , organic chemistry , optoelectronics , polymer , electrode , electrolyte
Summary Nonfullerene acceptors (NFAs) have been recently explored to tune the organic dye‐sensitized solar cells. We designed three alkyl derivatives of NFAs from thiobarbituric acid (TBT1) decorated the triphenylamine featuring pyrrole unit (TPAP) to yield TPAP‐TBT1, TPAP‐TBT2, and TPAP‐TBT3 for the potential activity in solar cell applications. Density functional theory (DFT) calculations using B3LYP level of theory and b3lyp/6‐311g(d) basis set was used for the structures optimization. The TD‐DFT calculations were performed for the structures orbitals (HOMO and LUMO) calculations. The electronic structures of TPAP‐TBT2 derivative show the transethyl group on the structure, which facilitates the binding (−15.6 kcal/mol) to the semiconductor surface (TiO 2 ) rather than the steric‐hindered N ‐benzyl derivative (−13.1 kcal/mol). TBT alkyl substituents facilitate the intramolecular charge transfer within the dyes and improved the D‐π‐A electron mobility and the solar cell efficiency. The N ‐ethyl and N ‐benzyl derivatives showed better performance with respect to the calculated ΔG inject (−1.27) and (−1.22) and V OC values (1.45) and (1.40), respectively.