Stability and electronic structure of two dimensional Cx(BN)y compound

Abstract

The thermal stability and electronic structures of two dimensional Cx(BN)y compounds are studied using first-principles calculations based on the density functional theory. Although, from total energy calculations, it was well-established that phase-segregated atomic arrangements had the lowest energy, we found that due to the high activation energy required for phase-segregation process, evenly distributed configurations are stable at room temperature. Furthermore, the energy bandgap (EG) of the evenly distributed Cx(BN)y compounds is dependent on the carbon concentration. By controlling the carbon concentration in the compound, the EG of the compound material can be adjusted for electronic applications.