Theoretical studies on D-A-π-A and D-(A-π-A)2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells

Sun, Zhi-Dan; He, Mingfei; Chaitanya, Kadali; Ju, Xue‐Hai

doi:10.1016/j.matchemphys.2020.122943

Cited by 14 publications

(5 citation statements)

References 38 publications

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“…Generally, the efficiency of p-type cells is remarkably lower than that of n-type [38][39][40] and it is related to the possibility of charge recombination (between holes in the semiconductor and the reduced dye or the reduced form of the redox mediator) [41][42][43] and/or of dye aggregation (with an intermolecular charge transfer, thus decreasing the effectiveness of the electron injection between the semiconductor and the dye molecules).…”

Section: Introductionmentioning

confidence: 99%

P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**

et al. 2023

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In this work, an accurate modelling of the absorption spectrum and of the ground and excited state redox properties of the P1 dye – a benchmark system in p‐type Dye‐sensitized Solar Cells (p‐DSCs) – is presented. The computed values were obtained by means of a QM/MM approach that combines a low computational cost with a proper treatment of the effects of the environment. The good agreement between our theoretical‐computational estimates and the available experimental data underlines how a proper description of the redox thermodynamics of the ground and electronic excited states of the dye in a realistic environment can be provided by in silico modelling.

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Section: Introductionmentioning

confidence: 99%

P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**

et al. 2023

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“…There are many new dyes with new designs, such as D-π-A, whose theoretical study was interested in the performance of photovoltaic properties [ 18 , 19 , 20 ]. Sometimes we find dyes where we have double donor D-D-π-A or double acceptor D-A-π-A or double π-spacer D-π-A-π-D [ 21 , 22 , 23 , 24 ]. S. Gauthier et al synthesized di-anchoring type D-(π-A) 2 dyes with a PEC of 5.23% [ 25 ], whereas M. B. Desta et al studied three new D-(π-A) 2 di-anchoring organic dyes comprising an arylamine as the electron donor with a maximum of PEC 6.69% [ 26 ].…”

Section: Introductionmentioning

confidence: 99%

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

et al. 2023

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The efficiency of the newly designed dye-sensitized solar cells (DSSCs) containing triphenylamine, diphenylamine (TPA), phenothiazine, and phenoxazine as donors and triazine, phenyl with D1-D2-π-linker-π-(A)2 architecture has been investigated using density functional theory (DFT) and time-dependent (TD-DFT) methods. These methods were used to investigate the geometrical structures, electronic properties, absorption, photovoltaic properties, and chemical reactivity. Furthermore, the calculated results indicate that different architectures can modify the energy levels of HOMO and LUMO and reduce the energy gap. The absorption undergoes a redshift displacement. This work aims at calculating the structural geometries and the electronic and optical properties of the designed dyes. Furthermore, the dye adsorption characteristics, such as the optoelectronic properties and the adsorption energies in the TiO2 clusters, were calculated with counterpoise correction and discussed.

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“…In addition, auxiliary electron acceptor not only can the push-pull electron balance and open-circuit voltage inside the molecule be improved, but also the photovoltaic performance can be greatly improved [20,21]. Many researchers studied systematically the auxiliary electron acceptor which can increased the e ciency of D-A-π-A motif sensitizers from about 5% to more than 10% and improved greatly the thermal stability of the devices [22][23][24][25]. In contrast to organic auxiliary electron acceptor, the electron-withdrawing ability of the auxiliary electron acceptor employing metal complexes as electron-withdrawing group can be enhanced by modulating the orbital energy level, strengthening charge separation, and increasing the open circuit voltage, which can achieve signi cant improvement in stability and photoelectric conversion e ciency.…”

Section: Introductionmentioning

confidence: 99%

Novel Polymeric Metal Complexes for Dye Sensitizer: Synthesis and Photovoltaic Performances

Zhang

Tian

et al. 2022

J Inorg Organomet Polym

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Four novel polymeric metal complexes with a D-A-π-A motif, BDTT-PY-Cd, BDTT-PY-Zn, BDTT-PY-Cu and BDTT-PY-Ni, were designed, synthesized and characterized. These polymeric metal complexes were made up with Cd( ), Zn( ), Cu( ), Ni( ) complexes, thienylbenzo-[1,2-b:4,5-b'] dithiophene (BDTT) and the 8quinolinol derivative, which were used severally as dye sensitzers' auxiliary electron acceptors (A), electron donor (D) and π bridges as well as the acceptors (A). Under AM 1.5 irradiation (100 mW cm -2 ), the devices of dye sensitized solar cells (DSSC) based on four polymer complexes exhibited short-circuit photocurrent densities (J sc ) of 17.45 mA cm -2 , 14.75 mA cm -2 , 13.94 mA cm -2 , and 12.00 mA cm -2 , as well as attractive power conversion e ciencies (PCE) of were 9.73 %, 8.02 %, 6.82 % and 6.12 %, respectively. The photovoltaic conversion e ciency (PCE) and short-circuit photocurrent density (J sc ) of BDTT-PY-Cd, BDTT-PY-Zn, BDTT-PY-Cu and BDTT-PY-Ni decrease in order because the radius and charge number of the metal ion affect the strength of the coordination bond between the metal ion and the ligand. These results provides a new way of development for e cient and stable dye sensitizers in the future.

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Theoretical studies on D-A-π-A and D-(A-π-A)2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells

Cited by 14 publications

References 38 publications

P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**

P1 Push‐Pull Dye as a Case Study in QM/MM Theoretical Characterization for Dye‐sensitized Solar Cell Organic Chromophores**

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

Novel Polymeric Metal Complexes for Dye Sensitizer: Synthesis and Photovoltaic Performances

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