Electronic and optical properties of graphene- and graphane ... - MIFP

2D SiC:H from a SiC surface?
Is it possible to obtain 2D SiC:H form a slab of hydrogenated
C-terminated 3C-SiC(111)?
[E tot(SiC:H 5bil_slab) + E tot(2D-SiC:H)]-[E tot(SiC:H 6bil_slab) + E tot(H 2)]
= -0.15 eV,
E tot(SiC:H 5(6)bil_slab) = total energy of a 5(6)-bilayer 1x1 SiC(111) slab
E tot(H2) = total energy of an hydrogen molecule
� An hydrogenated slab of 3C-SiC(111) in presence of
hydrogen can give rise to a stable 2D hydrogenated sheet
of SiC