Related papers: Structure and Stability of Two Dimensional Phospho…
In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2 O4 . The calculations are performed at the UDFT/ B3LYP level of calculation, by…
Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…
We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs),…
Ultra-thin planar heterostructures of graphene and other two-dimensional crystals have recently attracted much interest. Very high carrier mobility in a graphene-on-boron nitride assembly is now well-established, but it has been anticipated…
Two-dimensional (2D) crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be…
Many layered materials can be cleaved down to individual atomic planes, similar to graphene, but only a small minority of them are stable under ambient conditions. The rest reacts and decomposes in air, which has severely hindered their…
We have decoupled the intrinsic optical and electrostatic effects arising in monolayer and few-layer molybdenum disulphide from those influenced by the flake-substrate interaction.
We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…
We have studied the electronic, magnetic and linear phonon dispersion behavior of Phosphorene monolayer using rst principle based ab initio method. Phosphorene monolayer is a semiconducting system with a dimensional dependent variable range…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
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…
Though the electrical responses of the various polymorphs found in ferroelectric polycrystalline thin film HfO$_2$ are now well characterized, little is currently understood of this novel material's grain sub-structure. In particular, the…
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).…
Based on first-principles calculations, we investigate the energetic stability and the electronic properties of (i) a single layer phosphorene (SLP) adsorbed on the amorphous sio2 surface (SLP/a-sio2), and (ii) the further incorporation of…
Two-dimensional dilute magnetic semiconductors can provide fundamental insights in the very nature of magnetic orders and their manipulation through electron and hole doping. Despite the fundamental physics, due to the large charge density…
Environmental oxidation has a great impact in tuning the physical, chemical and electronic properties of two-dimensional (2D) monolayers which can affect their practical applications in nanoscale engineering devices under ambient…