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• W1644958319 abstract "The electronic structures of boron nitride nanotubes (BNNTs) doped with organic molecules are investigated using density functional theory. An electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band edge, which makes the doped system a p-type semiconductor. However, with typical nucleophilic organic molecules encapsulation, only deep occupied molecular states but no shallow donor states are observed. There is a significant electron transfer from a BNNT to an electrophilic molecule, while the charge transfer between a nucleophilic molecule and a BNNT is negligible. When both electrophilic and nucleophilic molecules are encapsulated in the same BNNT, a large charge transfer between the two kinds of molecules occurs. The resulting small energy gap can strongly modify the transport and optical properties of the system." @default.
• W1644958319 created "2016-06-24" @default.
• W1644958319 creator A5019909664 @default.
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• W1644958319 date "2008-04-22" @default.
• W1644958319 modified "2023-10-16" @default.
• W1644958319 title "A first principles study on organic molecule encapsulated boron nitride nanotubes" @default.
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• W1644958319 doi "https://doi.org/10.1063/1.2901026" @default.
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• W1644958319 hasPublicationYear "2008" @default.
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