Figure 1
From: Facile band gap tuning in graphene–brucite heterojunctions
Crystal structure and electronic properties of magnesium hydroxide, Mg(OH)2 (brucite). On the left, two views (top and side) of the unit cell of brucite (space group \(P\overline{3 }m1\)), showing the layered nature and the thickness of a single sheet of about 4 Å. Magnesium, oxygen and hydrogen atoms are coloured in dark cyan, red and white, respectively. On the right, the electronic band structure (upper panel) and the density of states (lower panel, total and atom-projected) of the monolayer of Mg(OH)2 obtained from PBE-D2 simulations are reported.
