anisotropic-cyclicgraphene: a new two-dimensional semiconducting carbon allotrope

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ID: 134342
2018
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Abstract
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.
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madziarz2018materialsanisotropic-cyclicgraphene: Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Marcin Maździarz;Adam Mrozek;Wacław Kuś;Tadeusz Burczyński
Journal Nature Materials
Year 2018
DOI
10.3390/ma11030432
URL
http://www.mdpi.com/1996-1944/11/3/432
Keywords
carbon graphene graphyne ab initio calculations electronics semiconductorstechnologyelectrical engineering

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