Electronic and optical properties of O-doped porous boron nitride: A first principle study
Journal of Solid State Chemistry(2021)
摘要
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 3.99 eV 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 mu 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 similar to 3.50 eV (similar to 354 nm) to similar to 3.87 eV (similar to 318 nm), which reveals that p-BN by replacing nitrogen atoms with oxygen is expected to be utilized in fabricating optical nanomaterial.
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关键词
Porous boron nitride,DFT,Electronic,Magnetic,Optical properties
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