Structural, electronic and magnetic properties of hydrogenated BC2N

Density functional theory has been used to study the electronic and magnetic properties as well as the stability on the hydrogenated BC2N sheets. It is found that two different structures (BC2NH-I and BC2NH-II) with the ferromagnetic ground states can be formed when removing the H atoms from one side of semi-hydrogenated BC2N sheet. By applying tensile strain, both of their magnetisms are robust to 2.0 μB. However, the magnetisms are sensitively changed by compressive strain larger than −6%. The BC2NH-I system can be transitioned from semiconductor to half-metal and then to metal when the compressive strain is changed from −6% to −8%. And the BC2NH-II system can be changed into half-metal by applying the compressive strain between −6% and −7.5%. Our calculation results suggest a possible way to tune the electronic and magnetic properties by choosing the appropriate structural type and the external strain, which would have potential applications in spintronics and nanodevices.