Three-Dimensional Metallic Boron Nitride

摘要

Boron nitride (BN) and carbon are chemical analogues of each other and share similar structures such as one-dimensional nanotubes, two-dimensional nanosheets characterized by sp~2 bonding, and three-dimensional diamond structures characterized by sp~3 bonding. However, unlike carbon which can be metallic in one, two, and three dimensions, BN is an insulator, irrespective of its structure and dimensionality. On the basis of state-of-the-art theoretical calculations, we propose a tetragonal phase of BN which is both dynamically stable and metallic. Analysis of its band structure, density of states, and electron localization function confirms the origin of the metallic behavior to be due to the delocalized B 2p electrons. The metallicity exhibited in the studied three-dimensional BN structures can lead to materials beyond conventional ceramics as well as to materials with potential for applications in electronic devices.