Abstract
We propose probable synthesis paths using high pressure condition for well-crystallized energeticallyfavored structures of BC2N heterodiamonds, and further show their expected mechanical and electronic properties, from a viewpoint of material design by first-principles calculations. The results indicate that BN/C2 (111) superlattice is the most stable among atomically-mixed heterodiamond structures, and that compression of a graphitic superlattice at low temperature will be a promising way for the well-crystallized sample. The bulk modulus is found to be comparable to that of diamond. It is also found that the band-edge states of the superlattices dramatically change depending on the stacking orientation of boron and nitrogen.
