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Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study

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Date
2022-07-31
Author
Roya, Majidi, Ayesh, Ahmad I.
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Mathematics, Statistics & Physics
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Abstract
A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named T-BNNTs and T-BC2NNTs, are systematically studied by density functional theory (DFT) calculations. The tubes with different chirality and size are considered. Their structural stability is evaluated by calculation of cohesive energy and ab-initio molecular dynamics simulation. The results confirm the thermal stability of the considered T-BNNTs and T-BC2NNTs. The calculated electronic band structures and density of states reveal that the T-BNNTs are insulators, independent of their size and chirality. The T-BC2NNTs show both metallic and semiconducting properties. Our results indicate that the electronic properties of T-BNNTs and T-BC2NNTs can be successfully tuned by applying an external electric field, which makes the application of these tubes in nanoelectronic devices more promising.
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https://www.sciencedirect.com/science/article/pii/S2773012322000577
 http://hdl.handle.net/10576/32150