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- W3141745598 abstract "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 μB 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 ~3.50 eV (~354 nm) to ~3.87 eV (~318 nm), which reveals that p-BN by replacing nitrogen atoms with oxygen is expected to be utilized in fabricating optical nanomaterial." @default.
- W3141745598 created "2021-04-13" @default.
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- W3141745598 date "2021-07-01" @default.
- W3141745598 modified "2023-10-16" @default.
- W3141745598 title "Electronic and optical properties of O-doped porous boron nitride: A first principle study" @default.
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- W3141745598 doi "https://doi.org/10.1016/j.jssc.2021.122139" @default.
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