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 nanosheets. To do so, we constructed hexagonal, rectangular and triangular shapes. With the aim of investigating armchair and zigzag edges and the effects of geometry, we analyzed the properties from a classical and quantum point of view. Thus, classical molecular dynamics calculations showed high structural thermal stability at high temperatures. DFT calculations showed HOMO-LUMO gaps varying around the band gap energy 4.02eV, theoretically obtained for the crystal. Furthermore, we observed that the boron nitride nanoflake structures show paired polarized spins and that the sign of the spins increases as the number of atoms increases. It is worth mentioning that the edge states and geometry of the nanoflakes affect all the properties studied.