Emergence of Magnetism in Doped Two-Dimensional Honeycomb Structures of III–V Binary Compounds

Using first-principles plane-wave calculations, a systematic study of the magnetic properties of doped two-dimensional honeycomb structures of III–V binary compounds has been conducted, both for magnetic or non-magnetic dopants. Calculations show that all cases where the magnetic moment is non-zero are energetically more favorable. For such cases band structure and (partial) density of states were calculated and analyzed in detail. The possible applications of these structures were also discussed.