Electronic structure and intercalation chemistry of graphite-like layered material with a composition of BC6N

Electronic structure of graphite-like layered material with a composition of BC6N, which was prepared at 1470 K by the chemical vapor deposition (CVD) method, was investigated by X-ray emission spectroscopy (XES) and X-ray absorption spectroscopy (XAS) using synchrotron radiation. The X-ray emission and absorption spectra in the BK, CK and NK regions of BC6N were considerably different from those of h-BN and graphite, probably because of a hybridization for orbitals of boron, carbon and nitrogen existing in the same layer of BC6N. Angle-resolved XES and XAS indicated the structural orientation of the BC6N film, which was also observed by X-ray diffraction (XRD) analysis. Density of states (DOS) in the occupied 2p orbitals calculated by the discrete variational (DV)-Xα method for one (type A) of structural models which was considered on the basis of the CVD reaction, fitted with the measured X-ray emission spectra of BC6N. The intercalation phenomena of alkali metal into BC6N are similar to those of graphite, which is probably due to the band overlap and the relatively large DOS of the unoccupied π* orbital of the material.