Related papers: Structure effect on intrinsic piezoelectricity in …
By means of first-principles calculations, we explore systematically the geometric, electronic and piezoelectric properties of multilayer SnSe. We find that these properties are layer-dependent, indicating that the interlayer interaction…
The new two-dimensional materials, MoSi$_2$N$_4$ and WSi$_2$N$_4$ are experimentally synthesized successfully and various similar structures are predicted theoretically. Here, we report the electronic properties with a special focus on the…
The discovery of two-dimensional (2D) layered MoSi$_2$N$_4$ and WSi$_2$N$_4$ without knowing their 3D parents by chemical vapor deposition in 2020 has stimulated extensive studies of 2D MA$_2$Z$_4$ system due to its structural complexity…
By a combined study with first-principles calculations and symmetry analysis, we theoretically investigate the electronic properties of monolayer MoSi$_2$N$_4$. While the spin-orbital coupling results in bands splitting, the horizontal…
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…
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…
The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…
Lattices of odd-layered two-dimensional (2D) transition metal dichalcogenides (TMDs) such as WSe2 are non-centrosymmetric, and thus could possess linear piezoelectricity that is attractive for applications such as nanoelectromechanical…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS$_{2}$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving…
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…
Motivated by the recently synthesized layered material MoSi2N4, we investigated excitonic response of quasiparticle of monolayer MoSi2N4 by using G0W0 and Bethe-Salpeter equation (BSE) calculations. With a dually sandwiched structure…
A class of septuple-atomic-layer two-dimensional (2D) materials, MA$_2$Z$_4$, is sought as an alternative to 2D hexagonal transition metal dichalcogenides in the field of valleytronics and spintronics. In these materials, the structural…
The electronic structure of an atomic-layer-deposited MoS2 monolayer on SiO2 was investigated using X-ray absorption spectroscopy (XAS) and synchrotron X-ray photoelectron spectroscopy (XPS). The angle-dependent evolution of the XAS spectra…
We study the stability, electrical properties, and magnetic properties of MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers based on the density functional theory.
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in electronic or optoelectronic devices. A 2D material couples with…
Monolayer molybdenum disulfide ($\mathrm{MoS_2}$) under strain has many interesting properties and possible applications in technology. A recent experimental study examined the effect of strain on the bandgap of monolayer $\mathrm{MoS_2}$…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…