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Polymers
Special Issues
Organic Polymeric Materials and Their Theoretical and Experimental Studies
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Organic Polymeric Materials and Their Theoretical and Experimental Studies

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".

Deadline for manuscript submissions: closed (15 December 2023) | Viewed by 5754

Special Issue Editors

Dr. Aman Ullah

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Guest Editor
Department of Agricultural, Food and Nutritional Science, 4-10 Agriculture/Forestry Centre, University of Alberta, Edmonton, AB T6G 2P5, Canada
Interests: polymer, organic photovoltaic polymers; electronic structure calculations; modelling of optoelectronic materials; non-fullerene polymers; density functional theory (DFT)
Special Issues, Collections and Topics in MDPI journals
Dr. Muhammad Khalid

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Guest Editor
Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan
Interests: density functional theory; photovoltaic properties; structural modifications; organic solar cells; NLO materials; electronic structure calculations; modelling of optoelectronic materials; chemosensors
Special Issues, Collections and Topics in MDPI journals
Dr. Muhammad Nadeem Arshad

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Guest Editor
Department of Chemistry, King Abdulaziz University, Jeddah 21589, Saudi Arabia
Interests: polymer; organic photovolatic polymers; electronic structure calculations; modelling of optoelectronic materials; non-fullerene polymers; Density Functional Theory (DFT)
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The focus on research towards the synthesis and utilization of renewable energy sources (optoelectronic materials) in energy production around the world has substantially increased because of the rapid escalation of energy shortages. Although substantial progress has been made in the last few decades, limited success has been achieved in the substitution of fossil-fuel-based polymers with optoelectronic polymers. Fullerene-based photonic materials have developed during the early stages; however, these photonic polymers have some limitations. Therefore, it is direly needed to produce only economically promising alternative optoelectronic polymers to overcome the problems of fullerene-based photonic polymers. Recently, it was observed that non-fullerene polymers (NFPs) have many advantages such as a simple synthetic procedure, low cost, high power conversion efficiency (PCE), and remarkable stability compared to fullerene materials. Therefore, non-fullerene organic polymers are synthesized and used as organic optoelectronic polymers.  Herein, we classified the optoelectronic polymers into two categories, including photovoltaics and non-linear optics (NLO). This Special Issue focuses on the design of various new photovoltaic and NLO polymers via the redistribution of various π-linkers groups of synthesized reference molecules. The structure-property relationship and the effects of π-linker on the photophysical, photovoltaic, and electronic behavior of the designed species will be explored. Moreover, these properties will be compared with the reported synthesized reference molecules. For this, computational investigations of designed derivatives will be executed utilizing different sophisticated levels of density functional theory (DFT). Levels such as BLYP, PBE, PW91, M06-2X, M06, LC-BLYP, CAM-B3LYP, B3LYP, and B3LYP-D3 may be used with different basis sets such as 6-31G(d,p), 6-311G(d,p), and  6-311+G(d,p). By using the aforementioned functionals, UV-visible, the density of states (DOS), frontier molecular orbital (FMO), reorganization energies of the hole and electron, transition density matrix (TDM) surfaces, open circuit voltage, and charge transfer analyses will be performed. To scale up the economy and energy resources of our country, this computational modelling may play a crucial role in the field of fullerene-free optoelectronic polymers applications.

Dr. Aman Ullah
Dr. Muhammad Khalid
Dr. Muhammad Nadeem Arshad
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. Polymers 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

  • non-fullerene polymers
  • DFT
  • photovoltaic properties
  • structural modifications
  • organic solar cells
  • NLO materials
  • electronic structure calculations
  • modelling of optoelectronic materials
  • renewable sources

Published Papers (3 papers)

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Research

19 pages, 3835 KiB  
Article
Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration
by Muhammad Nadeem Arshad, Iqra Shafiq, Muhammad Khalid, Mohammad Asad, Abdullah M. Asiri, Maha M. Alotaibi, Ataualpa A. C. Braga, Anish Khan and Khalid A. Alamry
Polymers 2023, 15(6), 1508; https://doi.org/10.3390/polym15061508 - 17 Mar 2023
Cited by 4 | Viewed by 1384
Abstract
Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units [...] Read more.
Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (D1, D2, D3, D5 and D7) by the incorporation of selenophene units (n = 1–7) as π1-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (D1). Reduction in energy gaps (∆E = 2.399 − 2.064 eV) with broader absorption wavelength (λmax = 655.480 − 728.376 nm) in chloroform along with larger charge transference rate was studied with the addition of selenophene units as compared to D1. A significantly higher exciton dissociation rate was studied as lower values of binding energy (Eb = 0.508 − 0.362 eV) were noted in derivatives than in the reference (Eb = 0.526 eV). Moreover, transition density matrix (TDM) and density of state (DOS) data also supported the efficient charge transition origination from HOMOs to LUMOs. Open circuit voltage (Voc) was also calculated for all the aforesaid compounds to check the efficiency, and significant results were seen (1.633–1.549 V). All the analyses supported our compounds as efficient POSCs materials with significant efficacy. These compounds might encourage the experimental researchers to synthesize them due to proficient photovoltaic materials. Full article
(This article belongs to the Special Issue Organic Polymeric Materials and Their Theoretical and Experimental Studies)
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16 pages, 38115 KiB  
Article
A Novel Highly Conductive, Transparent, and Strong Pure-Cellulose Film from TEMPO-Oxidized Bacterial Cellulose by Increasing Sonication Power
by Dieter Rahmadiawan, Hairul Abral, Rafi Alzues Kotodeli, Eni Sugiarti, Ahmad Novi Muslimin, Ratna Isnanita Admi, Andril Arafat, Hyun-Joong Kim, S.M. Sapuan and Engkos Achmad Kosasih
Polymers 2023, 15(3), 643; https://doi.org/10.3390/polym15030643 - 26 Jan 2023
Cited by 13 | Viewed by 2272
Abstract
Developing a conductive cellulose film without any metal compounds remains challenging, though in great demand. However, cellulose film prepared from bacterial cellulose (BC) powder without any metal compounds has poor tensile, physical, and electrical properties, thus limiting its application. Herein, this study aims [...] Read more.
Developing a conductive cellulose film without any metal compounds remains challenging, though in great demand. However, cellulose film prepared from bacterial cellulose (BC) powder without any metal compounds has poor tensile, physical, and electrical properties, thus limiting its application. Herein, this study aims to prepare and characterize an all-cellulose film from 2,2,6,6-Tetramethylpiperidin-1-yl)oxyl (TEMPO)-oxidized bacterial cellulose (TOBC) powders without adding metal compounds and treated by ultrasonication. TOBC powders are sonicated with various powers of 250, 500, and 750 W for 20 min without any other substance. It was proved that increasing the ultrasonication power level resulted in a significant improvement in the properties of the film. The ultrasonication of 750 W increased tensile strength by 85%, toughness by 308%, light transmittance by 542%, and electrical conductivity by 174% compared to the nonsonicated film. A light-emitting diode connected to a power source through this sonicated film was much brighter than that connected via a nonsonicated film. For the first time, this study reports the preparation of electrically conductive, transparent, strong, and bendable pure TOBC films by increasing ultrasonic power for environmentally friendly electronic devices application. Full article
(This article belongs to the Special Issue Organic Polymeric Materials and Their Theoretical and Experimental Studies)
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15 pages, 2812 KiB  
Article
Chitosan–Cu Catalyzed Novel Ferrocenated Spiropyrrolidines: Green Synthesis, Single Crystal X-ray Diffraction, Hirshfeld Surface and Antibacterial Studies
by Mohammad Asad, Muhammad Nadeem Arshad, Abdullah M. Asiri, Mohammed M. Rahman, Snigdha Kumaran and Mohammed Musthafa Thorakkattil Neerankuzhiyil
Polymers 2023, 15(2), 429; https://doi.org/10.3390/polym15020429 - 13 Jan 2023
Cited by 5 | Viewed by 1487
Abstract
Chitosan-bounded copper (chitosan–Cu) was introduced for green synthesis of novel ferrocenated spiropyrrolidine hybrids, namely 3′-(4-.bromobenzoyl)-5′-(4-hydroxybenzyl)-4′-ferrocenylspiro[indoline-3,2′-pyrrolidin]-2-one and 3′-(4-bromobenzoyl)-4′-ferrocenylspiro[indoline-3,2′-pyrrolidin]-2-one, in good yield. A one-pot three-component 1,3-dipolar cycloaddition reaction was employed for the formation of spiropyrrolidines from 1-(4-bromophenyl)-ferrocene-prop-2-en-1-one and azomethine ylides, which were developed in situ [...] Read more.
Chitosan-bounded copper (chitosan–Cu) was introduced for green synthesis of novel ferrocenated spiropyrrolidine hybrids, namely 3′-(4-.bromobenzoyl)-5′-(4-hydroxybenzyl)-4′-ferrocenylspiro[indoline-3,2′-pyrrolidin]-2-one and 3′-(4-bromobenzoyl)-4′-ferrocenylspiro[indoline-3,2′-pyrrolidin]-2-one, in good yield. A one-pot three-component 1,3-dipolar cycloaddition reaction was employed for the formation of spiropyrrolidines from 1-(4-bromophenyl)-ferrocene-prop-2-en-1-one and azomethine ylides, which were developed in situ from tyrosine, glycine, and isatin, respectively. Various spectroscopic methods were used to establish the structures of spiropyrrolidines, and a single crystal X-ray diffraction study of a spiropyrrolidine provided additional confirmation. The crystallographic study revealed that compound 3a has one independent molecule in its unit cell, which is correlated with Hirshfeld surface analysis, and describes intramolecular contacts adversely. The highly yielded products in green conditions were determined for their antibacterial significance and were found to have good activity against Gram-positive and Gram-negative bacterial strains. Full article
(This article belongs to the Special Issue Organic Polymeric Materials and Their Theoretical and Experimental Studies)
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