Solution-processed small-molecule organic solar cells based on non-aggregated zinc phthalocyanine derivatives: A comparative experimental and theoretical study

Yüzer, Abdulcelil; Kurtay, Gülbin; Ince, Tuncay; Yurtdaş, Semih; Harputlu, Ersan; Ocakoğlu, Kasım; Güllü, Mustafa; Tozlu, Cem; Ince, Mine

doi:10.1016/j.mssp.2021.105777

Cited by 12 publications

(5 citation statements)

References 54 publications

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“…Therefore, to evaluate the reliability of any one level of theory among the different ones in the DFT, the four most common functionals from Gaussian software 14 were analyzed concerning the reference molecule (TPR). After cross-examination of the band gaps at the ground state and absorption maxima in the chloroform solvent phase (using a polarizable continuum model 15 ) of all of the four functionals with their experimental values, the B3LYP functional was perceived to be the most precise one to the experimental results and thus was selected as the method of computation.…”

Section: Computational Methodologymentioning

confidence: 99%

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

et al. 2023

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Among the blended components of a photoactive layer in organic photovoltaic (OPV) cells, the acceptor is of high importance. This importance is attributed to its increased ability to withdraw electrons toward itself for their effective transport toward the respective electrode. In this research work, seven new nonfullerene acceptors were designed for their possible utilization in the OPVs. These molecules were designed through side-chain engineering of the PTBTP-4F molecule, with its fused pyrrole ringbased donor core and different strongly electron-withdrawing acceptors. To elucidate their effectiveness, the band gaps, absorption characteristics, chemical reactivity indices, and photovoltaic parameters of all of the architecture molecules were compared with the reference. Through various computational software, transition density matrices, graphs of absorption, and density of states were also plotted for these molecules. From some chemical reactivity indices and electron mobility values, it was proposed that our newly designed molecules could be better electrontransporting materials than the reference. Among all, TP1, due to its most stabilized frontier molecular orbitals, lowest band gap and excitation energies, highest absorption maxima in both the solvent and gas medium, least hardness, highest ionization potential, superior electron affinity, lowest electron reorganization energy, as well as highest rate constant of charge hopping, seemed to be the best molecule in terms of its electron-withdrawing abilities in the photoactive layer blend. In addition, in terms of all of the photovoltaic parameters, TP4−TP7 was perceived to be better suited in comparison to TPR. Thus, all our suggested molecules could act as superior acceptors to TPR.

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Section: Computational Methodologymentioning

confidence: 99%

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

et al. 2023

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“…As TCNE was added, the absorption peak for P at 384 nm gradually weakened, and a new weak peak for compounds P-1, P-11 and P-111 appeared at 478 nm. According to previous literature, [28][29][30][31][32][33][34] the click chemical reaction is fast and quantitative, and the peak intensity in previous work was linearly related to the titration volume. Compound P has three clickable alkynyl groups; after adding TCNE solution, four compounds (P, P-1, P-11 and P-111) coexisted, and the ratio of P, P-1, P-11 and P-111 was not definite.…”

Section: Uv-vis-nir Spectroscopymentioning

confidence: 99%

Click reactions to prepare symmetrical and asymmetrical and broad-band near-infrared absorbing dyes

Zhao

Song

et al. 2023

New J. Chem.

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“…of these structures in the gas and solvent (chloroform) phase were also examined through time-dependent DFT (TD-DFT). 26 The polarizable continuum model (PCM) 27 model was employed to simulate the solvent environment, and the reason behind the selection of chloroform solvent was its utilization in the cited literature for the reference molecule. 28 Moreover, the results of maximum absorption were envisioned with the help of graphs obtained from Origin 6.0 software.…”

Section: Computational Detailsmentioning

confidence: 99%

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A–π–D–π–A type IECIO-4F molecule: a comparative analysis

et al. 2022

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Solution-processed small-molecule organic solar cells based on non-aggregated zinc phthalocyanine derivatives: A comparative experimental and theoretical study

Cited by 12 publications

References 54 publications

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

Click reactions to prepare symmetrical and asymmetrical and broad-band near-infrared absorbing dyes

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A–π–D–π–A type IECIO-4F molecule: a comparative analysis

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