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Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Bohdan Khmelnytsky National University, Ukraine.
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2016 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 6, no 55, 49505-49516 p.Article in journal (Refereed) PublishedText
Abstract [en]

In the present study, we calculated the electronic and spectral properties of the one- and two-dimensional carbon and boron nitride materials composed of four-, six- and eight-membered rings (the (4, 6, 6, 8) topology) on the basis of density functional theory, including the band structure analysis for the infinite structures. We found that biphenylene-based two-dimensional (2D) sheets and zigzag-type biphenylene-based one-dimensional (1D) ribbons exhibit a semi-metal character. At the same time, the armchair 1D biphenylene-based ribbons possess a narrow-band-gap structure, while boron nitride 2D sheets, 1D zigzag- and armchair-type ribbons exhibit a wide-band-gap semiconducting nature. Simple single-point calculations with a periodic boundary condition generally underestimate the band-gap values in comparison with band structure calculations accounting for the supercell optimization. But in the general case, both approaches provide a correct explanation of the band-gap value. In this work, we also performed for the first time computational modelling of a novel porous biphenylene-based wide-band-gap carbon allotrope, which demonstrated the complexation ability relative to metal atoms forming the metal-carbon intercalates.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 6, no 55, 49505-49516 p.
Keyword [en]
Band structure, Boron nitride, Computation theory, Density functional theory, Nitrides, One dimensional, Ultraviolet spectroscopy, Band structure analysis, Band structure calculation, Computational modelling, Computational studies, Periodic boundary conditions, Single-point calculations, Two Dimensional (2 D), UV-VIS absorption spectra
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URN: urn:nbn:se:kth:diva-189713DOI: 10.1039/c6ra06832dISI: 000377577800025ScopusID: 2-s2.0-84973558169OAI: diva2:948378
Swedish National Infrastructure for Computing (SNIC), SNIC 020/11-23

QC 20160711

Available from: 2016-07-11 Created: 2016-07-11 Last updated: 2016-07-11Bibliographically approved

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