Sc-B₂₄N₂₄: A New Low-Density Allotrope of BN

Abstract

Like atoms, nanoclusters can also serve as building blocks for new materials. Here, based on the synthesized cagelike B24N24 clusters, we establish a new sp3-hybridized BN allotrope, termed as sc-B24N24. The geometry, stability, equation of state, mechanical properties, and electronic and optical properties of this superatomic structure are systematically investigated using first-principles calculations. The results reveal that sc-B24N24 is energetically, dynamically, and mechanically stable. The analysis of Young’s modulus and ideal strength shows that sc-B24N24 is mechanically anisotropic due to the cubic symmetry. In particular, the analysis of electronic and optical properties shows that it is a semiconductor with a wide direct band gap. Remarkably, the endohedrally doped V@sc-B24N24 exhibits a ferromagnetic (FM) half-metallicity ground state with 100% spin polarization. Moreover, the encapsulated V atom preserved its highly atom-like magnetic moment (5.0 μB). The findings obtained in this work highlight a low-density BN allotrope with basic building blocks of a hollow cage, which is favorable for doping or trapping foreign impurity atoms to obtain the desired magnetic properties, being anticipated to have important applications in the field of spintronics.

First-Principles Study of B16N16 Cluster-Assembled Porous Nanomaterials

“…The similar valance electronic configuration between the B-N bond and the C-C bond makes boron nitrides have many polymorphs, similar to carbon, including zero-dimensional (0D) clusters, one-dimensional (1D) nanotubes and nanoribbons, two-dimensional (2D) nanosheets, and three-dimensional (3D) crystalline or amorphous BN [ 1 , 2 , 3 , 4 , 5 ]. As a new level of material structure, the study of clusters is helpful to understand the evolution law of matter from microscopic atoms and molecules to macroscopic condensed matter; it also provides an ideal platform to explore the novel physic phenomena of the 0D nano-system.…”

“…The analysis of the electronic and optical properties showed that sc-B 24 N 24 was a semiconductor. Remarkably, if the sc-B 24 N 24 framework was taken as the host for endohedral doping of magnetic impurities, a desirable magnetic material was obtained, which exhibited a ferromagnetic (FM) half-metallic ground state with complete spin polarization [ 5 ]. In all these reported BN cluster-assembled phases, the clusters could maintain their structural characteristics when interacting with neighboring clusters.…”