Estabilidade térmica e propriedades eletrônicas de nanoflakes de nitreto de boro

Abstract

Currently, boron nitride has attracted the attention of scholars due to its physical (chemical) properties, easy synthesis and experimental characterization, which provides great potential for industrial application. Based on this, in this work we developed a theoretical study on boron nitride nanoflakes constructed from hexagonal boron nitride nanoflates. For that, we built hexagonal, rectangular and triangular shapes. In order to investigate the armchair and zigzag edges and the effects of geometry, we analyze the properties from the classical and quantum point of view. Thus, classical molecular dynamics calculations showed high structural thermal stability for high temperatures. The DFT calculations showed HOMO-LUMO gaps varying around the 4.02eV energy gap, theoretically obtained for the crystal. Furthermore, we observed that the structures of boron nitride nanoflakes show paired polarized spins and that the signal of the spins increases as the number of atoms increases. It is noteworthy that the edge states and nanoflake geometry affect all the studied properties.