SnP₃: A Previously Unexplored Two-Dimensional Material

Abstract

We predict SnP 3 to be an easily exfoliable and dynamically stable twodimensional (2D) material with thickness-dependent electronic properties. On the basis of density functional theory calculations, we show that mono-and bilayer SnP 3 has relatively low cleavage energies of 0.71 and 0.45 J m −2 , lower than several other 2D materials and comparable to that of graphene (0.32 J m −2 ). Mono-and bilayer SnP 3 have an indirect band gap of 0.83 and 0.55 eV, respectively, and the magnitude of the gap can be tuned by applying strain. Remarkably, pristine monolayer SnP 3 has a relatively high carrier mobility in the range of 3000−7000 cm 2 V −1 s −1 , at par with well-known 2D semiconductors such as MoS 2 , phosphorene, and other phosphorus-based layered materials such as GeP 3 and InP 3 . Mono-and bilayer SnP 3 also show large optical absorption, resulting from the existence of the van-Hove singularities in the electronic density of states. The combined properties of layered SnP 3 , in particular, its high carrier mobility and tunable band gap, along with large optical absorption coefficient, open up interesting possibilities for nanoelectronic and nanophotonic applications.

The novel two-dimensional photocatalyst SnN3with enhanced visible-light absorption for overall water splitting

“…Electrostatic potential indicates the minimum energy that electron must absorb when it escapes from a material, which shows relationship with chemical stability [18,[20][21][22]. Figure 3 Water splitting is a clean and effective way of oxygen and hydrogen production.…”

Monolayer triphosphates MP3 (M = Sn, Ge) with excellent basal catalytic activity for hydrogen evolution reaction

“…Liu and co-workers 25 theoretically predicted the SnP 3 monolayer with an ultralow energy barrier (0.03 eV) for Na diffusion. However, the reported band gaps of GeP 3 (0.55 eV), 23 SnP 3 (0.72 eV), 22,26 and InP 3 (1.14 eV) 21 monolayers are relatively narrow so that they are unsuitable for photocatalysis.…”

2D GeP as a Novel Broadband Nonlinear Optical Material for Ultrafast Photonics

“…Recently, researchers have conducted many studies on 2D Group IV-P compounds, including theoretical predictions and experimental explorations. [23][24][25][26][27][28][29][30][31] For example, Zeng and colleagues reported that monolayer SiP has a direct E g of 2.59 eV, which is different from the indirect E g for its bulk counterpart. [23] Moreover, monolayer SiP exhibits excellent dynamic and thermodynamic stability even at elevated temperatures.…”

“…[24] Bhowmick and colleagues predicted that layered SnP 3 has a high carrier mobility, tunable E g , and large optical absorption coefficient, implying that SnP 3 has great potential as a NLO material. [25] In regard to 2D Ge-P compounds, including GeP, [26,27] GeP 2 , [28] GeP 3 , [29,30] and GeP 5 , [31] some significant investigations have been performed. The calculation shows that GeP 3 possesses a higher chemical stability than BP, a high carrier mobility (8.84 × 10 3 cm 2 V −1 s −1 ), a moderate tunable E g from 0 to 0.55 eV and pronounced light absorption in the spectral range from 600 to 1400 nm, [29] which indicates that GeP 3 is a promising candidate for optoelectronic and photonic application.…”