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Molecules
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Cutting-Edge Characterizations for Expanding Energy Material Chemistries
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Cutting-Edge Characterizations for Expanding Energy Material Chemistries

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

Deadline for manuscript submissions: 31 August 2024 | Viewed by 1097

Special Issue Editors

Dr. Bing Han

E-Mail Website
Guest Editor
School of Engineering, University of California, San Diego, CA, USA
Interests: Li/Na metal batteries; Li/Na solid batteries; cryo-TEM; low dose cryo-EELS; cryo-tomography; in situ TEM and electrolyte
Dr. Hongli Xu

E-Mail Website
Guest Editor
School of Innovation and Entrepreneurship, Southern University of Science and Technology, Shenzhen 518055, China
Interests: functional polymer materials; high-performance polymer; solid polymer electrolyte; solid-state battery
Dr. Diyi Cheng

E-Mail Website
Guest Editor
Materials Science and Engineering Program, University of California, San Diego, CA 92093, USA
Interests: thin film batteries; Li metal batteries; cryo-EM; in situ EM; focused ion beam
Prof. Dr. Meng Gu

E-Mail Website
Guest Editor
Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China
Interests: Li/Na batteries; cryo-TEM; in situ TEM

Special Issue Information

Dear Colleagues,

Developing new energy storage and conversion material chemistries to replace the use of fossil fuels has been a pressing topic over the last few decades as a solution for the sustainable future of human society. The fields of batteries, supercapacitors, fuel cells, and solar cells have grown tremendously, regarding novel material synthesis, new chemistries, and new system designs, towards realizing commercialization.

Meanwhile, the further advancement of energy material chemistry research requires a vast range of advanced characterization methods and instrumental techniques to continuously explore novel, unique material properties at atomic and molecular levels. Such an understanding at the microscopic scale will facilitate the discovery of new material chemistry and benefit the development of related fields at large. For this Special Issue, we would like to kindly invite you to submit your work on all aspects of cutting-edge characterizations for exploring new energy material chemistries in the aforementioned fields. Review, perspective, and original research articles that provide new insights into material chemistry at the atomic/molecular level are welcome.

Dr. Bing Han
Dr. Hongli Xu
Dr. Diyi Cheng
Prof. Dr. Meng Gu
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

  • energy storage and conversion materials
  • cryo-TEM
  • FIB
  • in situ TEM
  • XPS
  • NMR
  • spectroscopy
  • electrochemistry
  • diffusion and charge transfer
  • photovoltaic

Published Papers (1 paper)

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Research

14 pages, 20012 KiB  
Article
Designing Thiadiazoloquinoxaline-Based Conjugated Polymers for Efficient Organic Photovoltaics: A DFT/TDDFT Study
by Taylor A. Dorlus, Juganta K. Roy and Jerzy Leszczynski
Molecules 2024, 29(7), 1580; https://doi.org/10.3390/molecules29071580 - 01 Apr 2024
Viewed by 715
Abstract
Clean and renewable energy development is becoming frontier research for future energy resources, as renewable energy offers sustainable and environmentally friendly alternatives to non-renewable sources such as fossil fuels. Among various renewable energy sources, tremendous progress has been made in converting solar energy [...] Read more.
Clean and renewable energy development is becoming frontier research for future energy resources, as renewable energy offers sustainable and environmentally friendly alternatives to non-renewable sources such as fossil fuels. Among various renewable energy sources, tremendous progress has been made in converting solar energy to electric energy by developing efficient organic photovoltaics. Organic photovoltaic materials comprising conjugated polymers (CP) with narrow optical energy gaps are promising candidates for developing sustainable sources due to their potentially lower manufacturing costs. Organic semiconductor materials with a high electron affinity are required for many optoelectronic applications. We have designed a series of organic semiconductors comprised of cyclopentadithiophene as a donor and thiadiazoloquinoxaline (TQ) as an acceptor, varying the π-conjugation and TQ-derivatives. We have employed density functional theory (DFT) and time-dependent DFT (TDDFT) to evaluate the designed CP’s optoelectronic properties, such as optical energy gap, dipole moment, and absorption spectra. Our DFT/TDDFT result shows that the energy gap of CPs is lowered and redshifted in the absorption spectra if there is no insertion of conjugation units such as thiophene and selenophene between donor and acceptor. In addition, selenophene shows relatively better redshift behavior compared to thiophene. Our work also provides rational insight into designing donor/acceptor-based CPs for organic solar cells. Full article
(This article belongs to the Special Issue Cutting-Edge Characterizations for Expanding Energy Material Chemistries)
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