Navegando por Autor "Pinto, Allan Kleyton Muniz"
Agora exibindo 1 - 1 de 1
Resultados por página
Opções de Ordenação
Item 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 FontesIn 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.