Tunable magnetic coupling of BN nanosheets with different nonmetal dopants: A first-principles study

Magnetic properties of nonmetals doped h-BN monolayer are studied by the first-principles methods. Different dopants (C, Cl, F, and O) and doping sites are considered. Similar as transition metal (TM) atoms, magnetic behavior appears in C-, F-, and O-doped system. In addition, according to the calculated binding energies, the C-doped system has the most stable formed system among above three magnetic materials. Hence, we study the ferromagnetic interaction in two C doped BN monolayer. Interestingly, as the increasing C-C distance, the interaction between two C dopants switches from antiferromagnetic (AFM) to ferromagnetic (FM). Our results show that the FM interaction originates from a p-d exchange-like p-p coupling interaction.