Nontrivial Topological Properties and Synthesis of SnCoS with L2 Structure.

We synthesize SnCoS in experiment and study its topological properties in theory. By first-principles calculations, we study the band structure and surface state of SnCoS with L2 structure. It is found that the material has type-II nodal line in the Brillouin zone and clear drumhead-like surface state when the spin-orbit coupling is not considered.

A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances.

With the rising demand for renewable energy, photocatalysts are considered the most promising solution to harness solar energy, and the search for photocatalysts with excellent performances remains an urgent task. Here, based on density functional theory (DFT), the photocatalytic properties of MoWS are systematically investigated. The MoWS monolayer and bilayer are demonstrated as semiconductors with indirect band gaps of 2.

Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances.

Since the discovery of penta-graphene, two-dimensional (2-D) pentagonal-structured materials have been highly expected to have desirable performance because of their unique structures and accompanied physical properties. Hence, based on the first-principles calculations, we performed a systematical study on the structure, stability, mechanical and electronic properties, and potential applications on carbon-based pentagonal materials with binary compositions, namely, Penta-CX ( = 1, 2, 4, 5; X = B, N, Al, Si, P, Ga, Ge, As). We found that eleven out of thirty-two Penta-CX have good stability and can be further studied.

Two-dimensional metallic carbon allotrope with multiple rings for ion batteries.

Two-dimensional (2-D) materials, especially carbon allotropes, have larger storage capacity and faster diffusion rate due to their unique structures and are usually used in ion batteries. Recently, a new stable two-dimensional carbon allotrope, namely PAI-graphene, was reported by first-principles calculations. Due to its lightweight and multiple-ring structure, great stability and excellent properties, here, we theoretically reveal the excellent performance of PAI-graphene as an anode material for Li-/Na-ion batteries.

Pentagonal BC monolayer with extremely high theoretical capacity for Li-/Na-ion batteries.

Recently, two-dimensional (2-D) materials with a Penta-atomic-configuration such as Penta-graphene have received considerable attention because of their potential applications in electronics, spintronics and ion batteries. Previously, Penta-graphene has been proposed as an excellent anode material for Li-/Na-ion batteries with a high theoretical capacity (1489 mA h g-1). Here, based on the first-principles calculations, we report that a new 2-D material namely Penta-B2C can become another excellent anode material with even higher theoretical capacity for Li-/Na-ion batteries than Penta-graphene.

Prediction of two-dimensional CP as a promising electrode material with a record-high capacity for Na ions.

Borophene with a maximum Li/Na capacity of 1984 mA h g (nanoscale 2016, 8, 15 340-15 347) has shown the highest capacity among two-dimensional (2-D) anode materials identified so far. Herein, we report the record break for Na-ion using a newly proposed 2-D material, namely, CP. We fully investigated Li- and Na-ion adsorption and diffusion processes on a CP monolayer.

TiP monolayer as a high performance 2-D electrode material for ion batteries.

Electrical conductivity, storage capacity and ion diffusion ability are three crucial parameters for battery electrode materials. However, rare existing two-dimensional (2-D) electrode materials can achieve high performances in all these parameters. Here, we report that a 2-D transition-metal phosphide, the TiP monolayer, is a promising superior electrode material which realizes high performances in all the parameters mentioned above.