Effects of Mono-Vacancies and Co-Vacancies of Nitrogen and Boron on the Energetics and Electronic Properties of Heterobilayer h-BN/graphene.

A study is carried out which investigates the effects of the mono-vacancies of boron (VB) and nitrogen (VN) and the co-vacancies of nitrogen (N), and boron (B) on the energetics and the structural, electronic, and magnetic properties of an h-BN/graphene heterobilayer using first-principles calculations within the framework of the density functional theory (DFT). The heterobilayer is modelled using the periodic slab scheme. In the present case, a 4 × 4-(h-BN) monolayer is coupled to a 4 × 4-graphene monolayer, with a mismatch of 1.

Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO/Graphene Heterostructure.

The effects of the monovacancies of oxygen (VO) and manganese (VMn) on the structural and electronic properties of the 1T−MnO2/graphene heterostructure are investigated, within the framework of density functional theory (DFT). We found that the values of the formation energy for the heterostructure without and with vacancies of VO and VMn were −20.99 meVÅ2 , −32.