Communication: Oscillated band gaps of B/N-codoped α-graphyne
نویسندگان
چکیده
منابع مشابه
Tunable band gaps in bilayer graphene-BN heterostructures.
We investigate band gap tuning of bilayer graphene between hexagonal boron nitride sheets, by external electric fields. Using density functional theory, we show that the gap is continuously tunable from 0 to 0.2 eV and is robust to stacking disorder. Moreover, boron nitride sheets do not alter the fundamental response from that of free-standing bilayer graphene, apart from additional screening....
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Density functional theory computations with dispersion corrections (DFT-D) were performed to investigate the dihalogen interactions and their effect on the electronic band structures of halogenated (fluorinated and chlorinated) BN bilayers and aligned halogen-passivated zigzag BN nanoribbons (BNNRs). Our results reveal the presence of considerable homo-halogen (FF and ClCl) interactions in bila...
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Dense machinable α-SiAlON/BN composites were fabricated by hot-pressing using turbostratic boron nitride (tBN) obtained from nitridation of melamine diborate. The tBN was added to the starting powders, or introduced as a coating that formed in situ on α-Si3N4 carrier powders during nitridation, and was subsequently converted to hexagonal boron nitride (hBN) during hot pressing by solution repre...
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First-principles calculations based on density functional theory are performed on graphene/BN and BN bilayers to investigate the effect of the strain on their energy gaps. For the graphene/BN bilayer, the bands have characteristic graphenelike features with a small band gap at K. Application of strain modulates the band gap, whose magnitude depends on the strength of interaction between constit...
متن کاملElectronic structures and bonding of graphyne sheet and its BN analog.
Using density functional theory and generalized gradient approximation for exchange and correlation, we present theoretical analysis of the electronic structure of recently synthesized graphyne and its boron nitride analog (labeled as BN-yne). The former is composed of hexagonal carbon rings joined by C-chains, while the latter is composed of hexagonal BN rings joined by C-chains. We have explo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4769354