相关论文: Two-dimensional Penta-NiPS Sheets: Two Stable Poly…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
The typical two-dimensional semiconductors, group \uppercase\expandafter{\romannumeral3A} chalcogenides, have garnered tremendous interest for their outstanding electronic, mechanical, and chemical properties. However, so far, there have…
Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…
A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
Based on DFT calculation, we predict that BiCN, i.e., bilayer Bi films passivated with -CN group, is a novel 2D Bi-based material with highly thermodynamic stability, and demonstrate that it is also a new kind of 2D TI with a giant SOC gap…
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
Three-dimensional pentamode metamaterials are artificial solids that approximately behave like liquids, which have vanishing shear modulus. Pentamodes have recently become experimental reality. Here, we calculate their phonon band…
In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theoretical characterization of these materials, which hinders…
In this work we use first-principles density-functional theory (DFT) calculations combined with the maximally localized Wannier function tight binding Hamiltonian (MLWF-TB) and Bethe-Salpeter equation (BSE) formalism to investigate…
The exploration of the superconductivity in two-dimensional materials has garnered significant attention due to their promising low-power applications and fundamental scientific interest. Here, we report some novel stable non-van der Waals…
Two-dimensional materials have significant potential for the development of new devices. Here we report the electronic and structural properties of $\beta$-GeSe, a previously unreported polymorph of GeSe, with a unique crystal structure…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
One hundred years after its first successful synthesis in the bulk form in 1914, black phosphorus (black P) was recently rediscovered from the perspective of a two-dimensional (2D) layered material, attracting tremendous interest from…
We analyze the symmetry and topological features of a family of materials closely related to penta-graphene, derived from it by adsorption or substitution of different atoms. Our description is based on a novel approach, called topological…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
Recently, Bafekry et al. [Appl. Phys. Lett. 119, 142102 (2021)] reported their density functional theory (DFT) results on the elastic constants of a novel C6N7 monolayer. They predicted a very soft elastic modulus of 36.29 GPa for the C6N7…
Two dimensional materials as electrodes have shown unique advantages such as the infinite planar lengths, broad electrochemical window, and much exposed active sites. In this work, by means of density functional theory computations, we…