Related papers: Tuning the workfunction of ZnO through surface dop…

Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…

Combining experiments with first principles calculations, we show that site-specific doping of Mn into SrTiO3 has a decisive influence on the dielectric properties of these doped systems. We find that phonon contributions to the dielectric…

We utilize classical molecular dynamics to study surface effects on the piezoelectric properties of ZnO nanowires as calculated under uniaxial loading. An important point to our work is that we have utilized two types of surface treatments,…

Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…

In recent years element doping has been extensively employed to modulate the physicochemical properties of semiconductors. In this work, new Pure ZnO and ZnO-xCdS composite nanofibers synthesized through the electrospinning technique, where…

Manganese (Mn)-doped ZnS nanocrystals (NCs) have been extensively explored for optical applications with the advantages of low toxicity, large Stokes shifts, and enhanced thermal and environmental stability. Although numerous studies on…

Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the…

In this article, we examine the structure and the electronic, optical, and magnetic properties of ZnTe before and after doping with the transition metal Mn. The ab initio calculations of this compound were performed using the full potential…

Substitutional doping with transition metals is carried out in the Lepidocrocite phase - the stable monolayer geometry of TiO$_2$, using density functional theory (DFT) methods. The doping is carried out at the differently coordinated O…

Core-level spectra of the Mn-doped Sr3Ru2O7 and Srn+1RunO3n+1 (n = 1, 2 and 3) crystals are investigated with X-ray photoelectron spectroscopy. Doping of Mn to Sr3Ru2O7 considerably affects the distribution of core-level spectral weight.…

We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…

Polycrystalline bulk Mn:ZnO ceramics with Mn nominal concentrations of 6, 11, 17 and 22 at.% were prepared trough solid-state reaction method and subjected to a heat treatment in reducing atmosphere (Ar (95%) and H2 (5%)). The samples were…

The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

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…

Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…

A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…

In this work, we report the combined effect of donor (Nd) and acceptor (Li) co-doping at the Zn-site of ZnO ceramics on structural, microstructural and dielectric properties. Combining experimental observations with DFT based theoretical…

Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…