Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 215, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2022.111737
Keywords
Diamane; Diamondol; 2D materials; Nanostructures; BCN compounds
Categories
Funding
- CNPq, Brazil
- FAPEMIG, Brazil
- INCT-Nano-Carbono, Brazil
- PRONEX-FAPESQ/PB-MCT/CNPq, Brazil [006/2018, 151/2018]
- Universidade Federal de Ouro Preto (UFOP) , Brazil
- CAPES [001]
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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.
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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