The discovery of 2D layered MoSi2N4 and WSi2N4 without knowing their 3D parents by chemical vapor deposition in 2020 has stimulated extensive studies of 2D MA2Z4 system due to its structural complexity and diversity as well as versatile and intriguing properties. Here, a comprehensive overview on the state‐of‐the‐art progress of this 2D MA2Z4 family is presented. Starting by describing the unique sandwich structural characteristics of the emerging monolayer MA2Z4, their versatile properties including mechanics, piezoelectricity, thermal transport, electronics, optics/optoelectronics, and magnetism is summarized and anatomized. The property tunability via strain engineering, surface functionalization and layered strategy is also elaborated. Theoretical and experimental attempts or advances in applying 2D MA2Z4 to transistors, photocatalysts, batteries and gas sensors are then reviewed to show its prospective applications over a vast territory. New opportunities are further discussed and prospects are suggested for this emerging 2D family. The overview is anticipated to guide the further understanding and exploration on 2D MA2Z4.

Emerging Versatile Two‐Dimensional MoSi2N4 Family

Comprehensive review of energy storage systems technologies, objectives, challenges, and future trends

Boron-doped g-CN monolayer as a promising anode for Na/K-ion batteries

Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs. 

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

The development of electric vehicles has received worldwide attention in the background of reducing carbon emissions, wherein lithium-ion batteries (LIBs) become the primary energy supply systems. However, commercial graphite-based anodes in LIBs currently confront significant difficulty in enduring ultrahigh power input due to the slow Li+ transport rate and the low intercalation potential. This will, in turn, cause dramatic capacity decay and lithium plating. The 2D layered materials (2DLMs) recently emerge as new fast-charging anodes and hold huge promise for resolving the problems owing to the synergistic effect of a lower Li+ diffusion barrier, a proper Li+ intercalation potential, and a higher theoretical specific capacity with using them. In this review, the background and fundamentals of fast-charging for LIBs are first introduced. Then the research progress recently made for 2DLMs used for fast-charging anodes are elaborated and discussed. Some emerging research directions in this field with a short outlook on future studies are further discussed.

2D Layered Materials for Fast-Charging Lithium-Ion Battery Anodes.

Two-dimensional SiP3 Monolayer as Promising Anode with Record-high Capacity and Fast Diffusion for Alkali-ion Battery

Thermoelectric properties of monolayer MoSi2N4 and MoGe2N4 with large Seebeck coefficient and high carrier mobility: A first principles study

Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

Na-, K- and Mg-ion batteries (NIBs, KIBs and MIBs) have drawn considerable interest due to their high abundance and excellent safety. However, the lack of high-performance anode materials is a major obstacle to its development. A metallic SnB planar monolayer is predicted by using the two-dimensional global minimum structure search method of swarm intelligence. Based on first-principles calculations, we proved that the metal SnB monolayer has high binding energy and excellent dynamical, thermal and mechanical stability. It is worth noting that the SnB monolayer has several stable adsorption sites for Na-, K- and Mg-ions, so it has a high theoretical capacity of 620.93, 517.44 and 620.93 mA h g-1, respectively. For Na-, K- and Mg-ion batteries, the low diffusion barriers of the SnB monolayer are 0.22, 0.07 and 0.68 eV, and the low average open circuit voltages are 0.42, 0.49 and 0.23 V, which ensure long service life and fast charging in practical applications. In addition, it is proved that the SnB monolayer maintains excellent conductivity and stability during the charge-discharge process. The results show that the SnB monolayer offers innovative advantages for the development of new two-dimensional planar structures that further advance the development of anode materials for metal ion batteries.

A two-dimensional metallic SnB monolayer as an anode material for non-lithium-ion batteries.

Nitrogen-Doped or Boron-Doped Twin T-Graphene as Advanced and Reversible Hydrogen Storage Media

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