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Recent progress in quantum chemistry of hetero[8]circulenes N. N. Karaush, G. V. Baryshnikov, V. A. Minaeva [et al.]

Contributor(s): Baryshnikov, Gleb V | Minaeva, Valentina A | Ågren, Hans | Minaev, Boris F | Karaush-Karmazin, Nataliya NMaterial type: ArticleArticleSubject(s): гетероциркулены | электронные свойства | спектральные свойства | органические светодиодыGenre/Form: статьи в журналах Online resources: Click here to access online In: Molecular physics Vol. 115, № 17/18. P. 2218-2230Abstract: This mini-review presents recent advances in theory of electronic and spectral properties of hetero[8]circulenes used as promising fluorescent emitters for organic light-emitting diodes. Special attention is paid to the possibility of their further functionalisation into one-dimensional and two-dimensional (2D) materials. Such materials are predicted to be useful ambipolar organic semiconductors showing high charge carrier mobility. The porous structure of hetero[8]circulene-based nano-arrays can also provide suitable hydrogen storage materials, biomimetic-type nanopores and ionic channels. They serve as a good example of the density functional theory application for design of stable 2D structures, which extends the family of graphene-like materials.
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This mini-review presents recent advances in theory of electronic and spectral properties of hetero[8]circulenes used as promising fluorescent emitters for organic light-emitting diodes. Special attention is paid to the possibility of their further functionalisation into one-dimensional and two-dimensional (2D) materials. Such materials are predicted to be useful ambipolar organic semiconductors showing high charge carrier mobility. The porous structure of hetero[8]circulene-based nano-arrays can also provide suitable hydrogen storage materials, biomimetic-type nanopores and ionic channels. They serve as a good example of the density functional theory application for design of stable 2D structures, which extends the family of graphene-like materials.

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