Novel two-dimensional semiconductor SnP₃: high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations

Abstract

A novel semiconducting 2D material based on monolayer and bilayer SnP3 is proposed using first-principles calculations.

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

“…Their monolayer structures are closely related to that of arsenic, which can be viewed as replacement of every fourth atom in the arsenic layer by a (Ge, or Sn, In) atom and of the rest by phosphorus (P) atom. Examples in this class of 2D materials include combination of phosphorus with group-II, III, and IV elements, which result in easily exfoliable 2D materials with low cleavage energies for monolayer, such as calcium triphosphide (CaP 3 ), 20 indium triphosphide (InP 3 ), 21 tin triphosphide (SnP 3 ), 22 and germanium triphosphide (GeP 3 ). 23 In particular, monolayer GeP 3 23 was theoretically predicted to be a novel 2D structure with tunable indirect bandgaps, high carrier mobilities, and an excellent absorption coefficient in the range of solar spectrum, and it can be easily exfoliated from GeP 3 bulk material.…”

“…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.…”

Analysis of pseudo jahn–teller distortion based on natural bond orbital theory: Case study for silicene

“…Theoretical investigations using ab initio methods predicted a buckled structure of free‐standing silicene as opposed to the planar hexagonal construction for graphene . Recently, density functional theory (DFT) based calculations have also established a buckled structure of silicene and predicted the semimetal or zero‐gap semiconductor characteristics similar to graphene . The instability of silicene in the high symmetric planar arrangement is averted in its buckled structure .…”