Cubic (BN)xC2(1-x) ordered alloys: a first-principles study of the structural, electronic, and effective mass properties

We apply a first-principles method based on the density functional theory within the generalized gradient approximation, and the full-potential linear augmented plane-wave method, to calculate the structural and electronic properties of cubic (BN)xC2(1-x) ordered alloys. We investigate the equilibrium lattice parameters, the bulk moduli, the density of states, the band-gap energies and the effective masses of the conduction and valence bands along the [111],[100] and [110] directions. The obtained results are used to provide effective-mass and Luttinger parameters, and to give an important guideline to the material's design for optoelectronic devices, we link the first-principles band calculations with effective mass theory