Pinto, Allan Kleyton MunizPontes, João Guilherme de MoraesMatos, Matheus Josué de SouzaMazzoni, Mário Sérgio de CarvalhoAzevedo, Sérgio André Fontes2023-08-172023-08-172022PINTO, A. K. M. et al. B–C–N diamondol-like compounds: stability trends and electronic properties. Computational Materials Science, v. 215, artigo 111737, 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0927025622004566>. Acesso em: 06 jul. 2023.0927-0256http://www.repositorio.ufop.br/jspui/handle/123456789/17246In 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.en-USrestritoDiamane2D materialsNanostructuresArtigo publicado em periodicohttps://www.sciencedirect.com/science/article/pii/S0927025622004566https://doi.org/10.1016/j.commatsci.2022.111737