Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network

TL;DR

This paper predicts three new metallic boron nitride polymorphs with 1D conductive channels within a 3D network, revealing novel structures and conduction mechanisms through first-principles calculations.

Contribution

It introduces three novel metallic BN polymorphs, including the tP-BN structure, and elucidates their electronic properties and conduction mechanisms.

Findings

tP-BN is metastable and metallic at zero pressure.

Metallicity arises from sp2-hybridized B and N atoms forming 1D channels.

Two additional metallic BN structures with 1D conduction are constructed and analyzed.

Abstract

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.