BCN diamondol-like compounds: Stability trends and electronic properties

Citation:

Pinto AKM, Pontes JM, Matos MJS, Mazzoni MSC, Azevedo S. BCN diamondol-like compounds: Stability trends and electronic properties. Computational Materials Science [Internet]. 2022;215 :111737.

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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