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Molecules
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Novel Functional Materials: Design, Modeling and Characterization
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Novel Functional Materials: Design, Modeling and Characterization

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (30 April 2024) | Viewed by 3119

Special Issue Editors

Dr. Xin Liu

grade E-Mail Website
Guest Editor
State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian 116024, China
Interests: nonhomogeneous catalysis; theoretical chemistry; gases adsorption; computational chemistry; reaction mechanisms
Special Issues, Collections and Topics in MDPI journals
Dr. Huimin Guo

E-Mail Website
Guest Editor
State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, No. 2, Linggong Road, Dalian 116024, China
Interests: transition metal complexes; photosensitizer; oxygen sensing; up-conversion; photodynamic therapy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Lowering the energy consumption and environmental impact of chemical transformation and energy conversion, where functional materials play vital roles, is the long-standing “Holy Grail” of research in many fields, including materials chemistry. The efficiency of the most commonly used processes for chemical transformation and energy conversion relies strongly on the functional materials used, such as the catalysts utilized for the efficient activation of substrates for the controlled formation and release of expected products and the energy absorber/storage/converter needed to absorb, convert, and store energy into desired forms, such as light, electricity, heat, chemical energy, etc., for further applications.

Apart from the design of new functional materials with superior performance, the optimization of procedures for controlled synthesis and an improved performance of widely used functional materials are of equal significance. New characterization techniques are emerging which not only make previously impossible characterizations routine but also provide greater insight, i.e. structural information at the sub-Angstrom and femtosecond scales and performance characterizations under operando conditions. The fast development of chemical theory and IT technologies also ease the buildup of structure–performance correlations and accelerate the design and performance prediction of novel functional materials.

This Special Issue of Molecules provides a forum for the dissemination of the most recent experimental and theoretical findings on the design, fabrication, characterization, and application of functional materials. We welcome the submission of research and review articles on the advances in new materials/chemistries in the field of functional materials.

Dr. Xin Liu
Dr. Huimin Guo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • material synthesis
  • heterogeneous catalysis
  • photocatalysis
  • energy storage and conversion
  • porous materials
  • operando characterization and simulations
  • electrocatalysis

Published Papers (3 papers)

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Research

17 pages, 3251 KiB  
Article
Bicarbazole-Benzophenone Based Twisted Donor-Acceptor Derivatives as Potential Blue TADF Emitters for OLEDs
by Iram Siddiqui, Prakalp Gautam, Dovydas Blazevicius, Jayachandran Jayakumar, Sushanta Lenka, Daiva Tavgeniene, Ernestas Zaleckas, Saulius Grigalevicius and Jwo-Huei Jou
Molecules 2024, 29(7), 1672; https://doi.org/10.3390/molecules29071672 - 08 Apr 2024
Viewed by 605
Abstract
Over the past few decades, organic light-emitting diodes (OLEDs) find applications in smartphones, televisions, and the automotive sector. However, this technology is still not perfect, and its application for lighting purposes has been slow. For further development of the OLEDs, we designed twisted [...] Read more.
Over the past few decades, organic light-emitting diodes (OLEDs) find applications in smartphones, televisions, and the automotive sector. However, this technology is still not perfect, and its application for lighting purposes has been slow. For further development of the OLEDs, we designed twisted donor-acceptor-type electroactive bipolar derivatives using benzophenone and bicarbazole as building blocks. Derivatives were synthesized through the reaction of 4-fluorobenzophenone with various mono-alkylated 3,3′-bicarbazoles. We have provided a comprehensive structural characterization of these compounds. The new materials are amorphous and exhibit suitable glass transition temperatures ranging from 57 to 102 °C. They also demonstrate high thermal stability, with decomposition temperatures reaching 400 °C. The developed compounds exhibit elevated photoluminescence quantum yields (PLQY) of up to 75.5% and favourable HOMO-LUMO levels, along with suitable triplet-singlet state energy values. Due to their good solubility and suitable film-forming properties, all the compounds were evaluated as blue TADF emitters dispersed in commercial 4,4′-bis(N-carbazolyl)-1,10-biphenyl (CBP) host material and used for the formation of emissive layer of organic light-emitting diodes (OLEDs) in concentration-dependent experiments. Out of these experiments, the OLED with 15 wt% of the emitting derivative 4-(9′-{2-ethylhexyl}-[3,3′]-bicarbazol-9-yl)benzophenone exhibited superior performance. It attained a maximum brightness of 3581 cd/m2, a current efficacy of 5.7 cd/A, a power efficacy of 4.1 lm/W, and an external quantum efficacy of 2.7%. Full article
(This article belongs to the Special Issue Novel Functional Materials: Design, Modeling and Characterization)
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12 pages, 4281 KiB  
Article
High-Efficiency and Narrowband Green Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes Based on Two Diverse Boron Multi-Resonant Skeletons
by Zhen Wang, Cheng Qu, Jie Liang, Xuming Zhuang, Yu Liu and Yue Wang
Molecules 2024, 29(4), 841; https://doi.org/10.3390/molecules29040841 - 14 Feb 2024
Viewed by 809
Abstract
Up to now, highly efficient narrowband thermally activated delayed fluorescence (TADF) molecules constructed by oxygen-bridged boron with an enhancing multiple resonance (MR) effect have been in urgent demand for solid-state lighting and full-color displays. In this work, a novel MR-TADF molecule, BNBO, constructed [...] Read more.
Up to now, highly efficient narrowband thermally activated delayed fluorescence (TADF) molecules constructed by oxygen-bridged boron with an enhancing multiple resonance (MR) effect have been in urgent demand for solid-state lighting and full-color displays. In this work, a novel MR-TADF molecule, BNBO, constructed by the oxygen-bridged boron unit and boron–nitrogen core skeleton as an electron-donating moiety, is successfully designed and synthesized via a facile one-step synthesis. Based on BNBO as an efficient green emitter, the organic light-emitting diode (OLED) shows a sharp emission peak of 508 nm with a full-width at half-maximum (FWHM) of 36 nm and realizes quite high peak efficiency values, including an external quantum efficiency (EQEmax) of 24.3% and a power efficiency (PEmax) of 62.3 lm/W. BNBO possesses the intramolecular charge transfer (ICT) property of donor-acceptor (D-A) materials and multiple resonance characteristics, which provide a simple strategy for narrowband oxygen–boron materials. Full article
(This article belongs to the Special Issue Novel Functional Materials: Design, Modeling and Characterization)
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15 pages, 2028 KiB  
Article
New Quinoid Bio-Inspired Materials Using Para-Azaquinodimethane Moiety
by Walaa Zwaihed, François Maurel, Marwan Kobeissi and Bruno Schmaltz
Molecules 2024, 29(1), 186; https://doi.org/10.3390/molecules29010186 - 28 Dec 2023
Viewed by 1445
Abstract
Quinoid single molecules are regarded as promising materials for electronic applications due to their tunable chemical structure-driven properties. A series of three single bio-inspired quinoid materials containing para-azaquinodimethane (p-AQM) moiety were designed, synthesized and characterized. AQM1, AQM2 and AQM3, prepared using aldehydes [...] Read more.
Quinoid single molecules are regarded as promising materials for electronic applications due to their tunable chemical structure-driven properties. A series of three single bio-inspired quinoid materials containing para-azaquinodimethane (p-AQM) moiety were designed, synthesized and characterized. AQM1, AQM2 and AQM3, prepared using aldehydes derived from almonds, corncobs and cinnamon, respectively, were studied as promising quinoid materials for optoelectronic applications. The significance of facile synthetic procedures is highlighted through a straightforward two-step synthesis, using Knoevenagel condensation. The synthesized molecules showed molar extinction coefficients of 22,000, 32,000 and 61,000 L mol−1 cm−1, respectively, for AQM1, AQM2 and AQM3. The HOMO-LUMO energy gaps were calculated experimentally, theoretically showing the same trends: AQM3 < AQM2 < AQM1. The role of the aryl substituent was studied and showed an impact on the electronic properties. DFT calculations show planar structures with quinoidal bond length alternation, in agreement with the experimental results. Finally, these bio-based materials showed high thermal stabilities between 290 °C and 340 °C and a glassy behavior after the first heating–cooling scan. These results highlight these bio-based single molecules as potential candidates for electronic or biomedical applications. Full article
(This article belongs to the Special Issue Novel Functional Materials: Design, Modeling and Characterization)
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