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Article overview
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Grapheayne: a class of low-energy carbon allotropes with diverse optoelectronic and topological properties | | Yan Gao
; Chengyong Zhong
; Shengyuan A. Yang
; Kai Liu
; Zhong-Yi Lu
; | | Date: |
4 Aug 2019 | | Abstract: | A series of carbon allotropes with novel optoelectronic and rich topological
properties is predicted by systematic first-principles calculations. These
fascinating carbon allotropes can be derived by inserting acetylenic linkages
(-C$equiv$C-) into graphite, hence they are termed as grapheaynes. Grapheaynes
possess two different space groups, $P$2/$m$ or $C$2/$m$, and contain
simultaneously the $sp$, $sp^2$, and $sp^3$ chemical bonds. They have formation
energies lower than the already experimentally synthesized graphdiyne and other
theoretically predicted carbon allotropes with acetylenic linkages.
Particularly, when the width $n$ of grapheayne-$n$ exceeds 15, its cohesive
energy is lower than that of diamond, and approaches that of graphite with
increasing $n$. Remarkably, we find that some grapheaynes behave as
semiconductors with direct narrow band gaps and own the highest absorption
coefficients among all known semiconducting carbon allotropes, while some
others are topological semimetals with nodal lines. Especially, some
grapheaynes can be engineered with tunable direct band gaps in the range of
1.07-1.87 eV and have ideal properties for photovoltaic applications. Our work
not only uncovers the unique atomic arrangement and prominent properties of the
grapheayne family, but also offers a treasury that provides promising materials
for catalyst, energy storage, molecular sieves, solar cell, and electronic
devices. | | Source: | arXiv, 1908.1282 | | Services: | Forum | Review | PDF | Favorites | |
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