BCN diamondol-like compounds: Stability trends and electronic properties

Citation:

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