  In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN)
polymorphs are proposed by first-principles calculations. One of them, named as
tP-BN, is predicted based on the evolutionary particle swarm structural search.
tP-BN is constructed by two interlocked rings forming a tube-like 3D network.
The stability and band structure calculations show tP-BN is metastable and
metallic at zero pressure. Calculations for the density of states and electron
orbits confirm that the metallicity originates from the sp2 -hybridized B and N
atoms, and forming 1D linear conductive channels in the 3D network. According
to the relationship between the atomic structure and electronic properties,
another two 3D metastable metallic sp2/sp3 -hybridized BN structures are
constructed manually. Electronic properties calculations show that both of
these structures have 1D conductive channel along different axes. The
polymorphs predicted in this study enrich the structures and provide a
different picture of the conductive mechanism of BN compounds.
