B – C – N diamondol-like compounds: stability trends and electronic properties
Carregando...
Data
Título da Revista
ISSN da Revista
Título de Volume
Editor
Universidade Federal de Minas Gerais
Descrição
Tipo
Artigo de periódico
Título alternativo
Primeiro orientador
Membros da banca
Resumo
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.
Abstract
Assunto
Grafeno, Nanoestrutura
Palavras-chave
Diamane, Diamondol, 2D materials, Nanostructures, BCN compounds
Citação
Departamento
Curso
Endereço externo
https://www.sciencedirect.com/science/article/pii/S0927025622004566