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Updated: Jun 24, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The nature of radiative transitions in o-doped boron nitride nanotubes
Gaoyang Gou1, Bicai Pan, Lei Shi
1Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, PR China.
Abstract:
Recent measurements on cathodoluminescences spectra of natural and isotope-substituted boron nitride nanotubes (BNNTs) surprisingly suggest the existence of pronounced radiative transitions in BN tubes, which are possibly induced by the oxygen substitutional impurities of the samples. [Han, W. Q. et al. Nano Lett. 2008, 8, 491] However, the structural pattern of the O-doped BN tube is unknown, as a result, how does the substitutional impurity in BNNT contribute to the observed radiative transitions is still a puzzle. Using first-principle calculations, we predict a novel, stable O-doped BNNT configuration. Such a structure contains one B(3)O(6) group, which is similar to the structural unit of boron oxide. Our calculations demonstrate that this type of O substitutional impurity can result in some donor-like gap states in the electronic structure and lead to the significant changes on the optical properties of BNNTs. The vibrational properties of the O-doped BNNT and boron oxide are also investigated. Our work elucidates the origins for experimental findings and provides a strong theoretical evidence on the existence of O substitutional impurity-induced radiative transitions in BNNT systems.
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