B-C-N diamondol-like compounds: Stability trends and electronic properties

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.

Automated summary

In this study, first principles calculations were used to investigate the stability trends of mixed boron, nitrogen and carbon diamondol-like compounds. It was found that a complete boron nitride compound showed special stability, and carbon substitutions in the boron nitride structure could also lead to stable systems. The resulting compounds exhibited a rich phenomenology of electronic behaviors, including metallic, semimetallic, half-metallic, and semiconducting behaviors.