Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1039/d0nj00676a

Аннотация: Conjugated polymers gain much attention due to the promising applications in organic electronic device technology. In this work, we theoretically study the structures and electronic properties of a novel class of nanostructures, namely one-dimensional tetrathia[8]circulenes (TTC) and tetraselena[8]circulenes (TSC) predicted to be pПоказать полностьюromising semiconducting soft materials. It is found that all nanoribbons are thermodynamically stable and that their electronic properties depend significantly on the type of fusing between the monomers. In particular, the band gap tends to decrease while moving from the directly fusedTTC/TSCribbons to the structures coupledviaa benzene-core linker and then to the ribbons fused through a four-membered ring. Therefore, both coupling type and length of oligomers allow one to manipulate the electronic and optical properties of the studied ribbons. The band structure calculations of infinite nanoribbons reveal direct band gaps that decrease from 2.28 to 2.14 eV for theTTCribbons of the first and second fusion types. TheTSCstructures demonstrate the same trend exhibiting band gap narrowing from 2.41 (type I) up to 2.11 eV (type II). The type III ribbons possess a lack of periodicity due to the close-lying energy minima for the possible twisting configurations ofTTCandTSCmoieties relative to the linking four-membered ring. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020.

Журнал: New Journal of Chemistry

Выпуск журнала: Vol. 44, Is. 17

Номера страниц: 6872-6882

ISSN журнала: 11440546

• Karaush-Karmazin N.N. (Department of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine)
• Kuklin A.V. (Department of Science and Innovations, Siberian Federal University, 79 Svobodny Av., Krasnoyarsk, 660041, Russian Federation, Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, 10691, Sweden)
• Baryshnikov G.V. (Department of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine, Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, 10691, Sweden)
• Begunovich L.V. (Department of Science and Innovations, Siberian Federal University, 79 Svobodny Av., Krasnoyarsk, 660041, Russian Federation)
• Ågren H. (Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, 10691, Sweden, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, China)
• Minaev B.F. (Department of Chemistry and Nanomaterials Science, Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine)

• Scopus
• Web of Science Core Collection