Optically Active Graphenic Nanoflakes: the h-BCN Monolayers

Hexagonal-BCN has shown to be a practical and useful alternative to graphene monolayers for many applications including many electronic devices and photochemical processes. Hexagonal BCN (h-BCN) has a larger band gap and desired semiconducting properties. While h-BCN is isoelectronic to graphene, it is chiral and it has the advantage of being optically active near VUV, at wavelengths much higher than graphene nanoflakes. The first principles Density Functional Theory calculations are used to explore the band structure profile of h-BCN. Hydrogen terminated h-BCN nanoflakes are planar and its stability confirmed by calculations. The absorption energies of h-BCN on Rh(111) as well as the other face-centered cubic metals like Ir(111) and Ni(111) are calculated. Surprisingly, nanoflakes of h-BCN do not always lay flat on the surfaces of all metals but appear to adopt a corrugated orientation.