Related papers: Experimental formation of monolayer group-IV monoc…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
2D Ferroelectric materials are promising for designing low-dimensional memory devices. Here, we explore strain tunable ferroelectric properties of group-IV monochalcogenides MX (M=Ge, Sn; X=S, Se) and their potential application in lateral…
The family of group IV-VI monochalcogenides has an atomically puckered layered structure, and their atomic bond configuration suggests the possibility for the realization of various polymorphs. Here, we report the synthesis of the first…
We find that several layer-phase group-III monochalcogenides, including GaS, GaSe and InSe, are piezoelectric in the monolayer form. First-principles calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe and InSe…
This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations.…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
The piezoelectricity of group IV monochalcogenides (MXs, with M = Ge, Sn and X = S, Se) has attracted much attention due to their substantially higher piezoelectric coefficients compared to other 2D materials. However, with increasing layer…
Two-dimensional transition metal carbides and nitrides (MXenes) have gained popularity in fields such as energy storage, catalysis, and electromagnetic interference due to their diverse elemental compositions and variable surface…
Using evolutionary algorithm and first-principles calculations, we predict a family group of two-dimensional node-line semimetals MX (M=Pd, Pt; X=S, Se, Te), which has zig-zag type mono-layer structure in Pmm2 layer group. Band structure…
Topological semimetals in ferromagnetic materials have attracted enormous attention due to the potential applications in spintronics. Using the first-principles density functional theory together with an effective lattice model, here we…
The experimental exfoliation of layered group-IV monochalcogenides --semiconductors isostructural to black phosphorus-- using processes similar to those followed in the production of graphene or phosphorene has turned out unsuccessful thus…
Crystal phase is well studied and presents a periodical atom arrangement in three dimensions lattice, but the "amorphous phase" is poorly understood. Here, by starting from cage-like bicyclocalix[2]arene[2]triazines building block, a…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…
Bottom-up assembly of two-dimensional (2D) materials into macroscale morphologies with emergent properties requires control of the material surroundings, so that energetically favorable conditions direct the assembly process. MXenes, a…
Ferroelectricity usually fades away when materials are thinned down below a critical value. Employing the first-principles density functional theory and modern theory of polarization, we show that the unique ionic-potential anharmonicity…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
The group-IV monochalcogenides SnS, GeS, SnSe and GeSe form a family within the wider group of semiconductor `phosphorene analogues'. Here, we used first principles calculations to investigate systematically their structural, electronic and…
We present first-principles results on the structural, electronic, and magnetic properties of a new family of two-dimensional antiferromagnetic (AFM) manganese chalcogenides, namely monolayer MnX and Janus XMnY (X, Y= S, Se, Te), among…
Two-dimensional materials with ferroelectric properties break the size effect of conventional ferroelectric materials and unlock unprecedented potentials of ferroelectric-related application at small length scales. In this work, using…