B–C–N diamondol-like compounds : stability trends and electronic properties.
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Date
2022
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Abstract
In this work we apply first principles calculations to investigate the stability trends of mixed boron,
nitrogen and carbon diamondol-like compounds. Several distinct geometric models are tested by varying
the stoichiometry and position of boron and nitrogen dopants. We verify the special stability of a complete
boron nitride compound – the bonitrol –, and we show that carbon substitutions in the bonitrol structure
may also lead to stable systems. The electronic characterization of the resulting compounds indicates a rich
phenomenology, with metallic, semimetallic, half-metallic and semiconducting behaviors.
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Keywords
Diamane, 2D materials, Nanostructures
Citation
PINTO, A. K. M. et al. B–C–N diamondol-like compounds: stability trends and electronic properties. Computational Materials Science, v. 215, artigo 111737, 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0927025622004566>. Acesso em: 06 jul. 2023.