Related papers: Theoretically proposed another stable polymorph of…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
GaSe is an important member of the post-transition metal chalcogenide family and is an emerging two-dimensional (2D) semiconductor material. Because it is a van der Waals material, it can be fabricated into atomic-scale ultrathin films,…
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,…
Two-dimensional transition metal dichalcogenide PdTe$_2$ recently attracts much attention due to its phase coexistence of type-II Dirac semimetal and type-I superconductivity. Here we report a 67 % enhancement of superconducting transition…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
The correlation between the transport properties and structural degrees of freedom of conducting polymers is a central concern in both practical applications and scientific research. In this study, we demonstrated the existence of…
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…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
Tunable quantum phase transitions and novel emergent fermions in solid state materials are fascinating subjects of research. Here, we propose a new stable two-dimensional (2D) material, the blue phosphorene oxide (BPO), which exhibits both.…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
The bulk phase of transition metal nitrides (TMNs) has long been a subject of extensive investigation due to their utility as coating materials, electrocatalysts, and diffusion barriers, attributed to their high conductivity and refractory…
BaZn2As2 is expected for a good p-type semiconductor and has two crystalline phases of an orthorhombic alpha phase and a higher-symmetry tetragonal beta phase. Here, we report high-quality epitaxial films of the tetragonal beta-BaZn2As2…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed…
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…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
Acoustic metamaterials offer exceptional control over wave propagation, but their potential remains unfulfilled due to fabrication constraints. Conventional processes yield mostly rigid, planar structures, whereas soft-matter alternatives…
Low cost, easily integrable photodetectors (PDs) for silicon (Si) photonics are still a bottleneck for photonic integrated circuits (PICs), especially for wavelengths above 1.8 ${\mu}$m. Multilayered platinum diselenide (PtSe$_2$) is a…