Abstract
In this paper, a layer-like sp2-/sp3-hybridized orthorhombic phase of B3N5, named as oA-B3N5, is theoretically predicted to be stable at ambient pressure by first-principles calculations. The mechanical and dynamical stability has been confirmed by the elastic constants and phonon frequency curves calculations. The analyses of electronic properties show the metallicity of oA-B3N5 originates from the delocalized 2p electrons of sp2-hybridized N atoms, forming several independent 1D conductive channels, giving the 1D metallicity in 3D framework. Furthermore, the incompressibility of oA-B3N5 exhibits highly anisotropic, and higher axial incompressibility along the N-N bonds direction comparing to the predicted semiconductor C2221-B3N5.
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