Structural evolution, tunable electronic and magnetic properties of bare and semi-hydrogenated two-dimensional cubic boron nitride nanosheets

- The layer number (n) dependent structural evolution, electronic and magnetic properties of two-dimensional bare and semi-hydrogenated cubic BN (c-BN) nanosheets are studied by first-principles calculations.
- There is a threshold of n = 7 for maintaining the cubic phase of the bare BN nanosheets, and the hydrogenation is helpful for stabilizing the c-BN phase with small n.
- The asymmetric structural relaxation is presented relating to boron-end and nitrogen-end surface.
- The bare c-BN nanosheets are ferrimagnetic metallic and turn into ferrimagnetic semiconductor after semi-hydrogenation.