TY - JOUR
T1 - A DFT and TD-DFT studies of the photosensitizing capabilities of thiophene-based dyes
AU - Anan, Jones
AU - Adu Fosu, Emmanuel
AU - Obuah, Collins
AU - Kojo Ainooson, Micheal
AU - Aniagyei, Albert
AU - Hamenu, Louis
AU - Oppong, Anita
AU - Muller, Alfred
N1 - Publisher Copyright:
© 2024 Elsevier B.V.
PY - 2024/7
Y1 - 2024/7
N2 - Dye-sensitized solar cells (DSSCs) play a significant role in the development of affordable, safe, and efficient solar energy technology. In this research, we have designed nine new dyes (J01-09) by modifying an experimentally reported thiophene-based dye (DSS) in the literature. The diethylaniline in the DSS as the electron donating group was replaced with diphenylamine to reduce planarity in the dye. The designed dyes all have donor and acceptor groups linked by a π-linker group (D-π-A). Using DFT and TD-DFT, we investigated the impact of the diphenylamine moieties on the planarity, photochemical and photophysical properties of the modeled dyes in isolation. The optimized structures, UV–Vis absorption, photochemical, and photovoltaic parameters were computed to study the photosensitizing capability of the modeled dyes. The photochemical and photovoltaic parameters of the study include; open-circuit voltage (VOC), light-harvesting efficiency (LHE), driving force of electron injection (ΔGinj), driving force of regeneration (ΔGreg), excited-state lifetime (τ), ionization potential (IP), adiabatic ionization potential (AIP), vertical ionization potential (VIP), electron affinity (EA), chemical hardness (η), electrophilicity index (ω), electron-donating power (ω-) and electron-accepting power (ω+) were calculated. Our findings indicate that only J03 and J08 absorb at longer wavelengths (719 and 753 nm respectively) indicating lower absorption energy bandgap compared to the DSS dye, attributed to the extension of conjugation between the thiophene and donor groups. Also, only J03 and J08 exhibited lower ΔGinj values (−0.985 and −0.667 eV respectively) and ΔGreg values (0.245 and 0.179 eV respectively) implying the dyes can be regenerated spontaneously compared to the DSS dye. Therefore, J03 and J08 are more promising to be developed as a superior photosensitizer in DSSCs.
AB - Dye-sensitized solar cells (DSSCs) play a significant role in the development of affordable, safe, and efficient solar energy technology. In this research, we have designed nine new dyes (J01-09) by modifying an experimentally reported thiophene-based dye (DSS) in the literature. The diethylaniline in the DSS as the electron donating group was replaced with diphenylamine to reduce planarity in the dye. The designed dyes all have donor and acceptor groups linked by a π-linker group (D-π-A). Using DFT and TD-DFT, we investigated the impact of the diphenylamine moieties on the planarity, photochemical and photophysical properties of the modeled dyes in isolation. The optimized structures, UV–Vis absorption, photochemical, and photovoltaic parameters were computed to study the photosensitizing capability of the modeled dyes. The photochemical and photovoltaic parameters of the study include; open-circuit voltage (VOC), light-harvesting efficiency (LHE), driving force of electron injection (ΔGinj), driving force of regeneration (ΔGreg), excited-state lifetime (τ), ionization potential (IP), adiabatic ionization potential (AIP), vertical ionization potential (VIP), electron affinity (EA), chemical hardness (η), electrophilicity index (ω), electron-donating power (ω-) and electron-accepting power (ω+) were calculated. Our findings indicate that only J03 and J08 absorb at longer wavelengths (719 and 753 nm respectively) indicating lower absorption energy bandgap compared to the DSS dye, attributed to the extension of conjugation between the thiophene and donor groups. Also, only J03 and J08 exhibited lower ΔGinj values (−0.985 and −0.667 eV respectively) and ΔGreg values (0.245 and 0.179 eV respectively) implying the dyes can be regenerated spontaneously compared to the DSS dye. Therefore, J03 and J08 are more promising to be developed as a superior photosensitizer in DSSCs.
KW - Donor-pi-Acceptor
KW - Dye-sensitized solar cells
KW - Energy bandgap
KW - Photochemical properties
KW - Photophysical properties
KW - Solar energy technology
UR - http://www.scopus.com/inward/record.url?scp=85192717864&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2024.114633
DO - 10.1016/j.comptc.2024.114633
M3 - Article
AN - SCOPUS:85192717864
SN - 2210-271X
VL - 1237
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 114633
ER -