On the structural and electronic properties of BCN diamondene
Details
- Presentation type: Apresentação de Pôster / Poster Communications
- Track: Electronic Structure
- Keywords: Diamondene; Electronic Structure; 2D materials; SIESTA code;
- 1 Universidade Federal da Paraíba
- 2 Universidade Federal de Minas Gerais
- 3 Universidade Federal de Ouro Preto
On the structural and electronic properties of BCN diamondene
Allan Pinto
Universidade Federal da Paraíba
Abstract
The possibility to control the properties of 2D diamond materials by combining different materials such as graphene and hBN can bring motivation to the study of partial substitution of carbon by boron and nitrogen in diamondene.
It was investigated, using first-principles calculations, the role of substitutional boron, nitrogen, and BN pairs, on the energetical stability, electronic structure and magnetic properties of diamondene.
It was observed structures with negative formation energy, indicating an exothermic process for their formation.
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Allan Pinto
Olá Eduardo, muito obrigado. Sobre os band gaps serem "melhores", vai depender do ponto de vista das aplicações, uma vez que observamos transições de fase semicondutor (diamondol) para metálico (com as misturas). Então nesse trabalho mostramos a versátilidade no comportamento eletrônico, desse tipo de material, só que com atomos de BCN distribuidos de várias maneiras e preservando a geometria.
Abraço!!