Push–pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials

Irfan, Ahmad; Aftab, Hussain; Al‐Sehemi, Abdullah G.

doi:10.1016/j.jscs.2011.11.013

Cited by 39 publications

(18 citation statements)

References 12 publications

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“…In contrast to many post-synthetic strategies for enhancing charge-carrier mobilities and band gap tuning, organic framework materials, such as covalent organic frameworks (COFs), offer predictive synthetic tools to design structure and properties from the molecular building block to the extended macroscopic material. Thus, rational incorporation of electron-donating and withdrawing moieties into covalent organic frameworks can potentially improve their performance in electronic applications 9 .…”

Section: Introductionmentioning

confidence: 99%

Real-time optical and electronic sensing with a β-amino enone linked, triazine-containing 2D covalent organic framework

et al. 2019

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Fully-aromatic, two-dimensional covalent organic frameworks (2D COFs) are hailed as candidates for electronic and optical devices, yet to-date few applications emerged that make genuine use of their rational, predictive design principles and permanent pore structure. Here, we present a 2D COF made up of chemoresistant β-amino enone bridges and Lewis-basic triazine moieties that exhibits a dramatic real-time response in the visible spectrum and an increase in bulk conductivity by two orders of magnitude to a chemical trigger - corrosive HCl vapours. The optical and electronic response is fully reversible using a chemical switch (NH 3 vapours) or physical triggers (temperature or vacuum). These findings demonstrate a useful application of fully-aromatic 2D COFs as real-time responsive chemosensors and switches.

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Section: Introductionmentioning

confidence: 99%

Real-time optical and electronic sensing with a β-amino enone linked, triazine-containing 2D covalent organic framework

et al. 2019

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“…Density functional theory (DFT) studies have shown that complexation of molecules can be modulated by changing the presence of 1,4-dioxane in water. 24 DFT has been also used to gain understanding on the molecular geometry and electronic properties of frontier molecular orbitals (FMOs) of polythiophenes, [25][26][27] together with the impact of alkoxy side chains on conjugation and frontier energy levels of thiophene-based copolymers. 28 To the best of our knowledge the only reported study using a thiourea-polythiophene was focused on the use of these molecules as selective uorophore sensors of phytate in solution.…”

Section: Introductionmentioning

confidence: 99%

Effect of alkoxy-spacer length and solvent on diluted solutions of cationic isothiouronium polythiophenes

et al. 2017

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“…Moreover, the geometries, electro-optical and charge transport properties [16,17] have been studied at B3LYP/6-31G ** and TD-B3LYP/6-31G ** level of theories and found a reliable approach. The thiophene based materials have been studied and it was showed that B3LYP/ 6-31G ** level of theory is optimal to reproduce the experimental evidences [18].…”

Section: Computational Detailsmentioning

confidence: 99%

The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

Irfan

Al‐Sehemi

Muhammad

et al. 2016

Journal of Saudi Chemical Society

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Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (STMI) with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT) and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs) and observed comprehensible intramolecular charge transfer (ICT) from the highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs). The absorption, emission, ionization potentials (IP), electron affinities (EA), total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well

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Push–pull effect on the geometries, electronic and optical properties of thiophene based dye-sensitized solar cell materials

Cited by 39 publications

References 12 publications

Real-time optical and electronic sensing with a β-amino enone linked, triazine-containing 2D covalent organic framework

Real-time optical and electronic sensing with a β-amino enone linked, triazine-containing 2D covalent organic framework

Effect of alkoxy-spacer length and solvent on diluted solutions of cationic isothiouronium polythiophenes

The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

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