Electronic Properties of a New Family of Layered Materials from Groups 14 and 15: First-Principles Simulations

Abstract

A variety of two-dimensional layered materials has attracted the interest of materials scientists, physicists, chemists, and those in other fields of science. This is due to the fact that thin films of layered materials often exhibit superior (for a given application) properties than these of the parental bulk materials. Thus, in this work, we studied a new family of layered materials with a general composition of XY3 (where X and Y are elements from group-14 and 15, respectively). Among the proposed materials, 3D bulk structures of layered GeP3 and SnP3 are stable, metallic, and already synthesized in the 1970s. We calculated cleavage energies of monolayers and bilayers to be less than 1 J m–2, which indicate the possibility of exfoliation from the bulk materials. Many of the investigated monolayers are mechanically and thermally stable. Electronic structure calculations indicate strong interlayer quantum confinement and consequently, a metal-to-semiconductor transition when going from bulk to a monolayer or bilayer forms. These electronic properties promise interesting applications in nanoelectronic devices.

2D Materials Based on Main Group Element Compounds: Phases, Synthesis, Characterization, and Applications

“…These results established the possibility of exfoliation from the bulk material. [ 343 ] Rhombohedral layered GeP 3 was prepared by a solid‐state method. It showed stable capacity retention when used as anode materials for Li and Na batteries in a study on multiple‐step phase‐change reaction mechanisms during ion insertion/extraction.…”

Spin-valley-coupled quantum spin Hall insulator with topological Rashba-splitting edge states in Janus monolayer $\mathrm{CSb_{1.5}Bi_{1.5}}$

“…Several AB 3 type atomic sheets have been experimentally synthesized, for example BC 3 nanosheets 18 . Recently, 2D AB 3 monolayers have also been theoretically reported [19][20][21][22] . The CP 3 monolayer can be used as anode for sodium-ion batteries 19 , and the massless Dirac-Fermions can be achieved in CAs 3 monolayer 20 .…”

First-Principles Study of Electronic Properties of Substitutionally Doped Monolayer SnP3

“…The cleavage energy of monolayer SnP 3 [ 22 ] is comparable to that of graphene [ 25 ]. In its monolayer form, SnP 3 exhibits semiconducting behavior, with the indirect bandgap determined as 0.42 eV by the PBE function [ 26 ] and 0.72 eV by the HSE06 function [ 27 ]. Furthermore, with a higher affinity to the NH 3 , NO, and NO 2 , the SnP 3 monolayer has been described as a promising sensing material for tiny gas molecules [ 28 , 29 ].…”