Related papers: Intercalated phosphorene for improved spintronic a…
Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-based spin-filter. Here, the structural and electronic…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…
Phosphorene, the single- or few-layer form of black phosphorus, was recently rediscovered as a twodimensional layered material holding great promise for applications in electronics and optoelectronics. Research into its fundamental…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
The electronic structure and magnetic properties of the graphene/Fe/Ni(111) system were investigated via combination of the density functional theory calculations and electron-spectroscopy methods. This system was prepared via intercalation…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
The influence of graphene on the assembly of intercalated material is studied using low-temperature scanning tunneling microscopy. Intercalation of Pt under monolayer graphene on Pt(111) induces a substrate reconstruction that is…
We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinarily bendable, enabling the accommodation…
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we…
Functional manipulation of graphene is an important topic in view of both fundamental researches and practical applications. In this study, we show that intercalation of 5$d$ transition metals in epitaxial graphene on SiC is a promising…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…