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- W2283899562 abstract "β-graphyne, a carbon allotrope, is a gapless semiconductor with hexagonal lattice symmetry, just like graphene. We calculated the optimized structure and electronic structures of some possible three-dimensional β-graphyne stacking arrangements by means of the first-principles frozen-core projector augmented-wave method implemented in the Vienna ab initio simulation package. The optimized lattice constant a of the three-dimensional β-graphyne turns out to be 9.46 A, which is slightly smaller than its two-dimensional counterpart. The binding energy is about 90% of that of graphite, which suggests that three-dimensional β-graphyne will be stable when it is synthesized. The band structure is calculated via the hybrid functional. We found that the most stable three-dimensional stacking arrangement is an indirect band gap semiconductor with an energy gap of 0.1 eV." @default.
- W2283899562 created "2016-06-24" @default.
- W2283899562 creator A5007376841 @default.
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- W2283899562 date "2015-07-01" @default.
- W2283899562 modified "2023-09-22" @default.
- W2283899562 title "Optimized geometry and electronic structure of three-dimensionalβ-graphyne" @default.
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- W2283899562 doi "https://doi.org/10.1088/1674-4926/36/7/072002" @default.
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