B–C–N diamondol-like compounds : stability trends and electronic properties.

Resumo

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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Diamane, 2D materials, Nanostructures

Citação

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.

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