Efficiency improvement of new Tetrathienoacene-based dyes by enhancing donor, acceptor and bridge units, a theoretical study

• New TTA-based organic dyes were investigated by DFT and TDDFT calculations.
• Adding electron-withdrawing groups in acceptor has improved electrochemical parameters.
• Electron-donating groups in donor enhance HLG but absorption range undergoes no proper change.
• The dye with furan rings as spacer has the highest wavelength, max LHE and VOC.

A series of metal free Tetrathienoacene-based (TTA-based) organic dyes are designed and investigated as sensitizers for application in dye sensitized solar cells (DSSCs). Density function theory and time dependent density function theory calculations were performed on these dyes at vacuum and orthodichlorobenzene as the solvent. Effects of changing π-conjugation bridges and different functional groups in acceptor and donor units were investigated. UV–Vis absorption spectra were simulated to show the wavelength shifting and absorption properties. Inserting nitro and acyl chloride functional groups in acceptor and NH2 in donor units leads to the reduction of HOMO-LUMO gap by lowering the lowest unoccupied molecular orbital (LUMO) energy level and raising the highest occupied molecular orbital (HOMO) energy level and the increase in effective parameters in DSSC' efficiency. The results show that changing spacer units from thiophene to furan has a great effect on electronic structure and absorption spectra. Investigation of the electron distributions of frontier orbitals shows the HOMO and LUMO localization in donor and acceptor, respectively. Some key parameters that were studied here include light harvesting efficiency, free energy of electron injection and open circuit photo-voltage.

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