Estudo teórico da estabilidade e propriedades eletrônicas de defeitos nativos em grafite BC2N

Abstract

The stability and electronic properties of antisites and vacancies are studied by spin polarized density functional calculations using generalized gradient approximation (GGA) to the exchange-correlation functional. We investigate these defects in a boron rich system and a nitrogen rich system. We observed that, in a boron rich system, a boron atom occupying a carbon site (BCII) and a carbon atom occupying a nitrogen site (CN), should present the lower formation energy. However, in a nitrogen rich system, a nitrogen atom occupying a carbon site (NCI) and carbon atom occupying boron site (CB), should present the lowest formation energies. These antisities lead the BC2N monolayer to exhibit acceptor and donor properties. According to our calculations, vacancies should present higher formation energies than antisities and we also noticed that for vacancies the reconstruction around the defective site depends on the missing atom and does not follow the same trend observed for nanotubes.