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• W2760821489 endingPage "242" @default.
• W2760821489 startingPage "237" @default.
• W2760821489 abstract "Abstract We investigated the energetics and electronic structure of B 3 N 3 ‐doped graphene employing density functional theory calculations with the generalized gradient approximation. Our calculations reveal that all of the B 3 N 3 ‐doped graphene structures are semiconducting, irrespective of the periodicity of the B 3 N 3 embedded into the graphene network. This is in contrast to graphene nanomeshes, which are either semiconductors or metals depending on the mesh arrangement. In B 3 N 3 ‐doped graphene, the effective masses for both electrons and holes are small. The band gap in the B 3 N 3 ‐doped graphene networks and the total energy of the B 3 N 3 ‐doped graphene are inversely proportional to the B 3 N 3 spacing. Furthermore, both properties depend on whether or not the graphene region possesses a Clar structure. In particular, the sheets with a Clar structure exhibit a wider band gap and a slightly lower total energy than those without a Clar structure." @default.
• W2760821489 created "2017-10-20" @default.
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• W2760821489 date "2017-12-27" @default.
• W2760821489 modified "2023-09-30" @default.
• W2760821489 title "Band‐Gap Engineering of Graphene Heterostructures by Substitutional Doping with B ₃ N ₃" @default.
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• W2760821489 doi "https://doi.org/10.1002/cphc.201700972" @default.
• W2760821489 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29024320" @default.
• W2760821489 hasPublicationYear "2017" @default.
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