Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

Mahmood, Asif; Khan, Salah Ud‐Din; Rana, Usman Ali; Janjua, Muhammad Ramzan Saeed Ashraf; Tahir, Mudassir Hussain; Nazar, Muhammad Faizan; Song, Yuzhi

doi:10.1002/poc.3427

Cited by 117 publications

(32 citation statements)

References 32 publications

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“…This is probably due to higher MEC of 4T and better compatibility between thiophene based dye and poly(3-hexyl thiophene). The combination of thiophene units of 4T with poly(3-hexyl thiophene) increased the overall thiophene units in the π-conjugated system, which led to the red-shifted and broadened absorbance spectrum under the UV/visible region [37].…”

Section: Resultsmentioning

confidence: 99%

A Quarterthiophene-Based Dye as an Efficient Interface Modifier for Hybrid Titanium Dioxide/Poly(3-hexylthiophene)(P3HT) Solar Cells

et al. 2019

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This work focused on studying the influence of dyes, including a thiophene derivative dye with a cyanoacrylic acid group ((E)-2-cyano-3-(3′,3′′,3′′′-trihexyl-[2,2′:5′,2′′:5′′,2′′′- quaterthiophene]-5-yl) acrylicacid)(4T), on the photovoltaic performance of titanium dioxide (TiO2)/poly(3-hexyl thiophene)(P3HT) solar cells. The insertion of dye at the interface improved the efficiency regardless of the dye used. However, 4T dye significantly improved the efficiency by a factor of three when compared to the corresponding control. This improvement is mainly due to an increase in short circuit current density (JSC), which is consistent with higher hole-mobility reported in TiO2/P3HT nanocomposite with 4T dye. Optical absorption data further revealed that 4T extended the spectral response of the TiO2/P3HT nanocomposite, which could also enhance the JSC. The reduced dark current upon dye insertion ensured the carrier recombination was controlled at the interface. This, in turn, increased the open circuit voltage. An optimized hybrid TiO2/P3HT device with 4T dye as an interface modifier showed an average efficiency of over 2% under-simulated irradiation of 100 mWcm−2 (1 sun) with an Air Mass 1.5 filter.

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Section: Resultsmentioning

confidence: 99%

A Quarterthiophene-Based Dye as an Efficient Interface Modifier for Hybrid Titanium Dioxide/Poly(3-hexylthiophene)(P3HT) Solar Cells

et al. 2019

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“…2, were introduced to produce three designed compounds based on each of the two parent compounds Q1 and Q2. 14,17,18,45 Hence, the three compounds with A-D-p-A architecture designed from Q1 are Q1D1 (2-((5…”

Section: Design Of A-d-p-a and D-a-d-p-a Molecular Modelsmentioning

confidence: 99%

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

et al. 2020

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“…The structural versatility of organic semiconductors makes it possible to design large number of donor materials. [38][39][40][41] We have used the middle backbone of successful donors to find similar Cross-validation ¼ tenfold. building blocks from PubChem [42] on the basis of similarity analysis.…”

Section: Designing New Small Molecule Donorsmentioning

confidence: 99%

Learning from Fullerenes and Predicting for Y6: Machine Learning and High‐Throughput Screening of Small Molecule Donors for Organic Solar Cells

et al. 2022

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In recent years, research on the development of organic solar cells has increased significantly. For the last few years, machine learning (ML) has been gaining the attention of the scientific community working on organic solar cells. Herein, ML is used to screen small molecule donors for organic solar cells. ML models are fed by molecular descriptors. Various ML models are employed. The predictive capability of a support vector machine is found to be higher (Pearson's coefficient = 0.75). The best small donors with fullerene acceptors are selected to pair with Y6. New small molecule donors are also designed taking into account quantum chemistry principles, using building units that are searched through similarity analysis. Their energy levels and power conversion efficiencies (PCEs) are predicted. Efficient small molecule donors with PCE > 13% are selected. This design and discovery pipeline provides an easy and fast way to select potential candidates for experimental work.

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Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

Cited by 117 publications

References 32 publications

A Quarterthiophene-Based Dye as an Efficient Interface Modifier for Hybrid Titanium Dioxide/Poly(3-hexylthiophene)(P3HT) Solar Cells

A Quarterthiophene-Based Dye as an Efficient Interface Modifier for Hybrid Titanium Dioxide/Poly(3-hexylthiophene)(P3HT) Solar Cells

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

Learning from Fullerenes and Predicting for Y6: Machine Learning and High‐Throughput Screening of Small Molecule Donors for Organic Solar Cells

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