Browsing by Author "Pinto, Allan Kleyton Muniz"

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    B–C–N diamondol-like compounds : stability trends and electronic properties.
    (2022) Pinto, Allan Kleyton Muniz; Pontes, João Guilherme de Moraes; Matos, Matheus Josué de Souza; Mazzoni, Mário Sérgio de Carvalho; Azevedo, Sérgio André Fontes
    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.