Related papers: Comment on A Dirac-semimetal two-dimensional BeN4:…
We report the synthesis and the temperature dependencies of optical, dielectric, and elastic properties of four homologous dimeric mesogens in the uniaxial nematic (N) phase.
Due to the flexibility of C and N atoms in forming different types of bonds, the prediction of new two-dimensional (2D) carbon nitrides is a hot topic in the field of carbon-based materials. Using first-principles calculations, we propose…
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…
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…
Convergent beam electron diffraction is routinely applied for studying deformation and local strain in thick crystals by matching the crystal structure to the observed intensity distributions. Recently, it has been demonstrated that CBED…
Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be possible. Ta2Se3 monolayer is demonstrated to support two…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…
Recent synthesis of monolayer borophene (triangle boron monolayer) on the substrate opens the era of boron nanosheet (Science, 350, 1513, $\mathbf{2015}$), but the structural stability and novel physical properties are still open issues.…
A two-dimensional (2D) Dirac semimetal with concomitant superconductivity has been long sought but rarely reported. It is believed that light-element materials have the potential to realize this goal owing to their intrinsic lightweight and…
New insights into transport properties of nanostructures with a linear dispersion along one direction and a quadratic dispersion along another are obtained by analysing their spectral stability properties under small perturbations.…
Amorphous materials offer unique functional characteristics, which are often not observed in their crystalline counterparts. This makes them invaluable for many technological applications, such as diffusion barriers in semiconductor…
The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…
We investigate the crystal structure and the electronic properties of the trilayer nickelate La$_4$Ni$_3$O$_{10}$ by means of quantum mechanical calculations in the framework of the density functional theory. We find that, at low…
First-principles calculations on monolayer 8-{\it Pmmn} borophene are reported to reveal unprecedented electronic properties in a two-dimensional material. Based on a Born effective charge analysis, 8-{\it Pmmn} borophene is the first…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…