Two-Dimensional MoSiN Family: Progress and Perspectives Form Theory.

Recently, a new two-dimensional (2D) layered MoSiN has been successfully synthesized by chemical vapor deposition without knowing the 3D counterparts [ 2020, 369, 670-674]. The unique septuple-atomic-layer structure and diverse composition of MoSiN have drawn tremendous interest in studying 2D MAZ systems based on the MoSiN structure. As an emerging family of 2D materials, MAZ materials exhibit a wide range of properties and excellent tunability, making them highly promising for various applications.

Two-dimensional functionalized MBene MgBT (T = O, H, and F) monolayers as anode materials for high-performance K-ion batteries.

Two-dimensional metal borides have received attention as high performance battery anode materials. During the practical application, the 2D surface terminalization is an inevitable problem. This study employs first-principles calculations to investigate the termination of the MgB monolayer with O, H, F, and Cl groups.

Interlayer electronic coupling regulates the performance of FeN MXenes and FeB MBenes as high-performance Li- and Al-ion batteries.

When two-dimensional (2D) materials are stacked into van der Waals structures, interlayer electronic coupling can induce excellent properties in energy storage materials. Here, we investigate the interlayer coupling of the FeN/FeB heterojunction as an anode material, which is constructed using vertically planar FeN and puckered FeB nanosheets. These structures were searched by the CALYPSO method and computed by density functional theory calculations.

Multifunctional PbS Monolayer with an In-Plane Negative Poisson Ratio and Photocatalytic Water Splitting Properties.

Designing novel multifunctional materials at the nanoscale is vitally important for flexible electronics. Here, we have uncovered a two-dimensional metal dichalcogenide PbS with intriguing negative Poisson ratio behavior and favorable optical and photocatalytic water splitting properties. The calculations indicate that the Poisson ratio of the PbS monolayer is -0.

Two-Dimensional FeN Nanosheets: Ferromagnets and Nitrogen Diffusion.

We perform a first-principles study and identify two intriguing ferromagnets, hollow-FeN (H-FeN) and bridge-FeN (B-FeN) monolayers, by extensive structural searches. Both H-FeN and B-FeN nanosheets are buckled triangular lattices with a similar motif, but they are distinguishable by the positions of N atoms. The magnetic and electronic properties show that H-FeN is a low-spin ferromagnet; in contrast, B-FeN is a high-spin ferromagnet, which originates from the 3d orbital splitting of the Fe atom due to the low/high symmetric crystal field.