Related papers: Experimental formation of monolayer group-IV monoc…
Monolayer group-III monochalcogenides (MX, M = Ga, In; X = S, Se, Te), an emerging category of two-dimensional (2D) semiconductors, hold great promise for electronics, optoelectronics and catalysts. By first-principles calculations, we show…
We predict enormous piezoelectric effects in intrinsic monolayer group IV monochalcogenides (MX, M=Sn or Ge, X=Se or S), including SnSe, SnS, GeSe and GeS. Using first-principle simulations based on the modern theory of polarization, we…
Group-IV monochalcogenides are a family of two-dimensional puckered materials with an orthorhombic structure that is comprised of polar layers. In this article, we use first principles calculations to show the multistability of monolayer…
We survey the state-of-the-art knowledge of ferroelectric and ferroelastic group-IV monochalcogenide monolayers. These semiconductors feature remarkable structural and mechanical properties, such as a switchable in-plane spontaneous…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
The family of emerging low-symmetry and structural in-plane anisotropic 2D materials have been expanding rapidly in recent years. As an important emerging anisotropic 2D material, the black phosphorene (BP) analog group IVA-VI metal…
Xenes, graphene-like two-dimensional (2D) monoelemental crystals with a honeycomb symmetry, have been the focus of numerous experimental and theoretical studies. In comparison, single-element 2D materials with a triangular lattice symmetry…
The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…
The discovery of archetypal two-dimensional (2D) materials provides enormous opportunities in both fundamental breakthroughs and device applications, as evident by the research booming in graphene, atomically thin transition-metal…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family of 2D monolayers is here predicted. Theoretically, BiXenes…
Low-symmetry 2D materials---such as ReS$_2$ and ReSe$_2$ monolayers, black phosphorus monolayers, group-IV monochalcogenide monolayers, borophene, among others---have more complex atomistic structures than the honeycomb lattices of…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
We use first principles calculations to investigate the lattice properties of group-IV monochalcogenides. These include static dielectric permittivity, elastic and piezoelectric tensors. For the monolayer, it is found that the static…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
We predict a new family of two-dimensional (2D) rare earth monochalcogenide materials MX (M = Sc, Y; X = S, Se, Te). Based on first-principles calculations, we confirm their stability and systematically investigate their mechanical…
Nanolayered post-transition metal monochalcogenides (PTMMCs) stand out as promising advanced two-dimensional (2D) materials. Beyond inheriting the general advantages associated with traditional 2D materials, they exhibit unique properties,…
Photostriction is predicted for SnS and SnSe monolayers, two-dimensional ferroelectrics with rectangular unit cells (the lattice vector $\mathbf{a}_1$ is larger than $\mathbf{a}_2$) and an intrinsic dipole moment parallel to $\mathbf{a}_1$.…