Dataset Information

The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D-π-A dye-sensitized solar cells: a DFT/TDDFT study.

ABSTRACT: The design of low-cost and high-efficiency sensitizers is one of the most important factors in the expansion of dye-sensitized solar cells (DSSCs). To obtain effective sensitizer dyes for applications in dye-sensitized solar cells, a series of metal-free organic dyes with the D-π-A-A arrangement and with different donor and acceptor groups have been designed by using computational methodologies based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We have designed JK-POZ(1-3) and JK-PTZ(1-3) D-π-A-A organic dyes by modifying the donor and π-linker units of the JK-201 reference dye. Computational calculations of the structural, photochemical properties and electrochemical properties, as well as the key parameters related to the short-circuit current density and open-circuit voltage, including light-harvesting efficiency (LHE), singlet excited state lifetime (τ), reorganization energies (λ _total), electronic injection-free energy (ΔG ^inject) and regeneration driving forces (ΔG ^reg) of dyes were calculated and analyzed. Moreover, charge transfer parameters, such as the amount of charge transfer (q ^CT), the charge transfer distance (D ^CT), and dipole moment changes (μ ^CT), were investigated. The results show that ΔG ^reg, λ _max, λ _total and τ of JK-POZ-3 and JK-PTZ-3 dyes are superior to those of JK-201, indicating that novel JK-POZ-3 and JK-PTZ-3 dyes could be promising candidates for improving the efficiency of the DSSCs devices.

SUBMITTER: Roohi H

PROVIDER: S-EPMC9006569 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D-π-A dye-sensitized solar cells: a DFT/TDDFT study.

Roohi Hossein H Mohtamadifar Nafiseh N

RSC advances 20220413 18

The design of low-cost and high-efficiency sensitizers is one of the most important factors in the expansion of dye-sensitized solar cells (DSSCs). To obtain effective sensitizer dyes for applications in dye-sensitized solar cells, a series of metal-free organic dyes with the D-π-A-A arrangement and with different donor and acceptor groups have been designed by using computational methodologies based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT). We hav ...[more]

PMID: 35425060

Similar Datasets

Project description:A new set of multi-donor [ferrocene (D) and methoxyphenyl (D')] conjugated D-D'-π-A based dyes [Fc-(OCH3-Ph)C[double bond, length as m-dash]CH-CH[double bond, length as m-dash]CN-R{R[double bond, length as m-dash]COOH (1) and C6H4-COOH (2)}] were synthesized as sensitizers for dye-sensitized solar cell (DSSC) applications. These dyes were characterized with the aid of analytical and spectroscopic techniques such as FT-IR, HR-Mass, and 1H and 13C NMR. The thermal stability of the dyes 1 and 2 were investigated using thermogravimetric analysis (TGA) and was found to be stable around 180 °C for dye 1 and 240 °C for dye 2. The electronic absorption spectra for sensitizers display major bands between 400 and 585 nm that could be ascribed to an intramolecular charge transfer (ICT) between the electron donor and acceptor to create an efficient charge separation. The redox behaviour of the dyes was determined by cyclic voltammetry, which revealed the one-electron transfer from the ferrocene to ferrocenium ion (Fe2+ ⇌ Fe3+), and potential was utilized to determine the band gap of the dyes (2.16 eV for 1 and 2.12 eV for 2). Further, the carboxylic anchor dyes 1 and 2 have been utilized as photosensitizers in TiO2-based DSSCs with and without co-adsorbance of chenodeoxycholic acid (CDCA), and the photovoltaic performances were studied. The obtained photovoltaic parameters of dye 2 are open-circuit voltage (V oc) = 0.428 V, short-circuit current density (J sc) = 0.086 mA cm-2, the fill factor (FF) = 0.432 and the energy efficiencies (η) = 0.015%, the overall power conversion efficiencies were found to be increased in the presence of CDCA as a co-adsorbent. The photosensitizers with the addition of CDCA show higher efficiencies compared to those in the absence of CDCA, which can prevent the formation of aggregation and increased electron injection of the dyes. Among the dyes, the 4-(cyanomethyl) benzoic acid (2) anchor showed higher photovoltaic performance compared with the cyanoacrylic acid (1) anchor due to the introduction of additional π-linkers and acceptor unit, which enables the lowering of the energy barrier and charge recombination process. In addition, the experimentally observed HOMO and LUMO values were in good agreement with the theoretical calculation by the DFT-B3LYP/6-31+G**/LanL2TZf level of theory.

Dataset Information

The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D-π-A dye-sensitized solar cells: a DFT/TDDFT study.

Publications

The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D-π-A dye-sensitized solar cells: a DFT/TDDFT study.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets