Related papers: Zinc blende ZnS (001) surface structure investigat…
Combining experimental and theoretical tools, we report that Zn vacanciesplay an important role in the electronic and optical responses of ZnS sphalerite. The defective surface of ZnS (001) single crystal prepared in ultra-highvacuum…
We have successfully obtained a ZnO/ZnS heterostructure by heating a ZnS(001) single crystal in a controlled impurities-free oxygen atmosphere. Combining X-ray photoelectron spectroscopy (XPS), and atomic force microscopy (AFM), we explore…
We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT based ab initio…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging from optoelectronics to catalysts. Here, we are motivated by recent experimental…
Zn metal battery has been considered a promising alternative energy storage technology in renewable energy storage and grid storage. It is well-known that the surface orientation of a Zn metal anode is vital to the reversibility of a Zn…
Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…
Using low energy electron diffraction (LEED), scanning tunnelling microscopy (STM) and x-ray absorption spectroscopy (XAS) techniques, we have studied the first steps of silicon adsorption onto Cu (001) single crystal substrate. For low…
Nanoparticles of Ferric Chloride doped ZnS has been synthesized by simple chemical precipitation method and characterized by XRD, SEM, UV-Vis analysis, Differential Thermal Analysis, Thermo Gravimetric Analysis and Differential Scanning…
Both tin monosulfide (SnS) and tin disulfide (SnS2) are thermodynamically stable layered materials with potential for spin-valleytronic devices and photodetectors. Notably, monolayer SnS, owing to its low symmetry, exhibits interesting…
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For…
The formation of ordered phases of dimethyl-disulfide on the Au(111) surface has been investigated by means of Low-Energy Electron Diffraction (LEED), X-ray Photoemission Spectroscopy (XPS), and state-of-the-art Density Functional Theory…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Scaling of transistors has enabled continuous improvements in logic device performance, especially through materials engineering. However, surpassing horizontal limitations in chip manufacturing requires a vertical, third dimension.…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their…
Metal sulfides are emerging as an important class of materials for photocatalytic applications, because of their high photo responsive nature in the wide visible light range. CdS in this class of materials, have a direct band gap of 2.4 eV,…
We have studied the surface of pure and oxidized Pt$_3$Zr(0001) by scanning tunneling microscopy (STM), Auger electron microscopy, and density functional theory (DFT). The well-annealed alloy surface shows perfect long-range chemical order.…
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB$_2$(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by…