Hydrogenated Monolayer Sheets of Group 13-15 Binary Compounds: Structural and Electronic Characteristics

Perhydrogenated group 13-15 binary monolayers have been studied by quantum chemical calculations, with focus on group 13 nitrides, phosphides, and arsenides. The electronegativity differences between the group 13 and group 15 elements polarize the surface hydrogens of the monolayers, giving rise to electrostatic H-H interactions. The perhydrogenated group 13-15 monolayers with highly polarized surface hydrogens prefer monolayers that are structurally analogous to a (110) slab cut from the corresponding diamond structure. In the case of weakly polarized surface hydrogens, the monolayers structurally analogous to a (111) slab of the corresponding diamond structure are preferred over (110). At nanoscale, the electrostatic H-H interactions lead to preference of curved structures, such as nanotubes.