Facile band gap tuning in graphene–brucite heterojunctions

Crystallographic considerations and smallest brucite/graphene interfaces

We briefly introduce the symmetry of graphene and brucite Mg(OH)₂, as it is fundamental for modelling the interface between the two materials. The former belongs to the \(P\overline{6 }m2\) space group, hexagonal crystal system, which is a subgroup of \(P{6}_{3}/mmc\), the space group of graphite (holohedral hexagonal space group). Brucite Mg(OH)₂ has instead a trigonal crystal structure, with both the bulk and the (001) surface described by the \(P\overline{3 }m1\) space group. Alongside this common structure, with…