BCN diamondol-like compounds: Stability trends and electronic properties


A. K. M. Pinto, J. M. Pontes, M. J. S. Matos, M. S. C. Mazzoni, and S. Azevedo, “BCN diamondol-like compounds: Stability trends and electronic properties,” Computational Materials Science, vol. 215, pp. 111737, 2022.


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.