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Open AccessArticle

Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope

1
Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, Poland
2
Department of Applied Computer Science and Modelling, AGH University of Science and Technology, Mickiewicza 30, 30-059 Cracow, Poland
3
Institute of Computational and Mechanical Engineering, Silesian University of Technology, Konarskiego 18A, 44-100 Gliwice, Poland
*
Author to whom correspondence should be addressed.
Materials 2018, 11(3), 432; https://doi.org/10.3390/ma11030432
Received: 1 March 2018 / Revised: 9 March 2018 / Accepted: 13 March 2018 / Published: 16 March 2018
(This article belongs to the Section Carbon Materials)
A potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene , has been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate was derived from the evolutionary-based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of graphene (rP16-P1m1) is mechanically, dynamically, and thermally stable and can achieve semiconducting with a direct band gap of 0.829 eV. View Full-Text
Keywords: carbon; graphene; graphyne; ab initio calculations; Semiconductors carbon; graphene; graphyne; ab initio calculations; Semiconductors
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Maździarz, M.; Mrozek, A.; Kuś, W.; Burczyński, T. Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope. Materials 2018, 11, 432.

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