{"title":"Theoretical design of low bandgap donor-acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study.","authors":"Said A H Vuai, Numbury Surendra Babu","doi":"10.1080/15685551.2021.1921923","DOIUrl":null,"url":null,"abstract":"<p><p>Endeavors have been made to construct new donor-acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6-311 G basis set in the gas and chloroform solvent. The impacts of the distinctive acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed to dissect the connection connecting the molecular structures and the optoelectronic properties. Likewise, the HOMO - LUMO energies, atomic orbital densities are calculated theoretically. Notwithstanding the charge transfer measure between the carbazole electron donor unit and the electron acceptor one is upheld by breaking down the optical spectra of the acquired monomers and the restriction of involved HOMO and LUMO. The outcomes show that the D-A monomers, CB-ODP, CB-TDP, and CB-SDP, are acceptable for optoelectronic applications in organic solar cells like BHJ.</p>","PeriodicalId":11170,"journal":{"name":"Designed Monomers and Polymers","volume":"24 1","pages":"123-135"},"PeriodicalIF":1.8000,"publicationDate":"2021-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/15685551.2021.1921923","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Designed Monomers and Polymers","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/15685551.2021.1921923","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}
引用次数: 2
Abstract
Endeavors have been made to construct new donor-acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6-311 G basis set in the gas and chloroform solvent. The impacts of the distinctive acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed to dissect the connection connecting the molecular structures and the optoelectronic properties. Likewise, the HOMO - LUMO energies, atomic orbital densities are calculated theoretically. Notwithstanding the charge transfer measure between the carbazole electron donor unit and the electron acceptor one is upheld by breaking down the optical spectra of the acquired monomers and the restriction of involved HOMO and LUMO. The outcomes show that the D-A monomers, CB-ODP, CB-TDP, and CB-SDP, are acceptable for optoelectronic applications in organic solar cells like BHJ.
期刊介绍:
Designed Monomers and Polymers ( DMP) publishes prompt peer-reviewed papers and short topical reviews on all areas of macromolecular design and applications. Emphasis is placed on the preparations of new monomers, including characterization and applications. Experiments should be presented in sufficient detail (including specific observations, precautionary notes, use of new materials, techniques, and their possible problems) that they could be reproduced by any researcher wishing to repeat the work.
The journal also includes macromolecular design of polymeric materials (such as polymeric biomaterials, biomedical polymers, etc.) with medical applications.
DMP provides an interface between organic and polymer chemistries and aims to bridge the gap between monomer synthesis and the design of new polymers. Submssions are invited in the areas including, but not limited to:
-macromolecular science, initiators, macroinitiators for macromolecular design
-kinetics, mechanism and modelling aspects of polymerization
-new methods of synthesis of known monomers
-new monomers (must show evidence for polymerization, e.g. polycondensation, sequential combination, oxidative coupling, radiation, plasma polymerization)
-functional prepolymers of various architectures such as hyperbranched polymers, telechelic polymers, macromonomers, or dendrimers
-new polymeric materials with biomedical applications