Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues

Karaush, N. N. and Bondarchuk, S. V. and Baryshnikov, G. V. and Minaeva, V. A. and Wen-Hua, S. and Minaev, B. F. (2016) Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues. RSC. Adv, Vol. 6 (N 55). pp. 49505-49516.

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Abstract

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 wideband-gap carbon allotrope, which demonstrated the complexation ability relative to metal atoms forming the metal–carbon intercalates.

Item Type: Article
Subjects: Хімічні науки
Divisions: Навчально-науковий інститут природничих та аграрних наук
Depositing User: Наукова Бібліотека
Date Deposited: 05 Mar 2021 08:33
Last Modified: 23 Apr 2021 06:50
URI: http://eprints.cdu.edu.ua/id/eprint/4339

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