Electronic and optical properties of O-doped porous boron nitride: A first principle study

Highlights: • h-BO is the most energetically favorable structure for its lowest formation energy. • O doped p-BN exhibits new magnetic and catalytic properties. • Optical levels in h-BO show the lowest intensity and less harm in UV band. • Origin of optical properties for p-BN in experiments is first interpreted. Impurity Oxygen (O) atom is usually found in boron nitride materials. Herein, geometries, electronic, magnetic properties, and related stability of porous boron nitride (p-BN) with O defects were discussed employing first principles calculation. The phonon dispersion and cohesive energy demonstrate that the predicted p-BN with the band gap width of 3.99eV is stable, and the formation energy of three O-doped systems (h-BO) is lower than other doped structures, which verified h-BO is easier to synthesize in the experiment. Furthermore, one or three O-doped p-BN exhibits magnetic moments of 1.0 μ_B per cell, which will lead to highly efficient magnetic properties. Due to the multiple inductive energy levels in the electronic structure, h-BO system results in a series of radiative transition levels range from ~3.50eV (~354nm) to ~3.87eV (~318nm), which reveals that p-BN by replacing nitrogen atoms with oxygen is expected to be utilized in fabricating optical nanomaterial.