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

The thermal stability and electronic structures of two dimensional C-x(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 (E-G) of the evenly distributed C-x(BN)(y) compounds is dependent on the carbon concentration. By controlling the carbon concentration in the compound, the E-G of the compound material can be adjusted for electronic applications. (C) 2011 American Institute of Physics. [doi:10.1063/1.3535604]