Related papers: Phase coexistence and metal-insulator transition i…
We theoretically argue that, in doped AB bilayer graphene, the electron-electron coupling can give rise to the spontaneous formation of fractional metal phases. These states, being generalizations of a more common half-metal, have a Fermi…
We propose four different thermodynamically stable structural phases of arsenic monolayers based on ab-initio density functional theory calculations all of which undergo a topological phase transition on application of a perpendicular…
Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Porphyrins are organic molecules that exhibit excellent opto-electronics properties, making them suitable for a variety of applications. Nevertheless, their functionality strongly depends on the surface onto which they are deposited, and on…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We present an experimental investigation of a new polymorphic 2D single layer of phosphorus on Ag(111). The atomically-resolved scanning tunneling microscopy (STM) images show a new 2D material composed of freely-floating phosphorus…
We report ambipolar transport properties in black phosphorus using an electric-double-layer transistor (EDLT) configuration. The transfer curve clearly exhibits ambipolar transistor behavior with an ON-OFF ratio of 5*10^3. The band gap was…
Many ferroelectric solid solutions exhibit enhanced electro-mechanical properties at the morphotropic boundary separating two phases with different orientations of polarization. The mechanism of properties enhancement is associated with…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
All symmetry allowed couplings between the 4f^2-electron ground state doublet of trivalent praseodymium in PrRu4P12 and PrFe4P12 and displacements of the phosphorus, iron or ruthenium ions are considered. Two types of displacements can…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
The metal-insulator transition (MIT) observed in two-dimensional (2D) systems is apparently contradictory to the well known scaling theory of localization. By investigating the conductance of disordered one-dimensional systems with a finite…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…
Using both DFT as well as $G_0W_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…