相关论文: Tuning the workfunction of ZnO through surface dop…

The (001) surface of La_{1-x}Ca_xMnO_3 system in various magnetic orderings is studied by first principle calculations. A general occurrence is that z^2 dangling bond charge -- which is ``invisible'' in the formal valence picture -- is…

Si nanocrystals have been extensively studied because of their novel properties and their potential applications in electronic, optoelectronic, photovoltaic, thermoelectric and biological devices. These new properties are achieved through…

Graded Al-doped ZnO layers, constituted by a mesoporous forest like system evolving into a compact transparent conductor, were synthesized by Pulsed Laser Deposition with different morphology to study the correlation with functional…

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…

We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…

We have investigated the combined effect of low-energy self-implantation and thermal annealing on the near-surface defect concentration of ZnO single-crystals. Using ionoluminescence (IL), we demonstrate that a combination of low-energy…

We report on the Pt doping effect on surface and electronic structure in Ir$_{\mathrm{1-x}}$Pt$_{\mathrm{x}}$Te$_ {\mathrm{2}}$ by scanning tunneling microscopy (STM) and spectroscopy (STS). The surface prepared by cleavage at 4.2 K shows a…

The electrochemical gating technique is a powerful tool to tune the \textit{surface} electronic conduction properties of various materials by means of pure charge doping, but its efficiency is thought to be hampered in materials with a good…

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…

Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and…

A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…

We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite structure ZnO. We find that wurtzite MnO a) is not…

We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…

We show that the HF acid etch commonly used to prepare SrTiO3(001) for heteroepitaxial growth of complex oxides results in a non-negligible level of F doping within the terminal surface layer of TiO2. Using a combination of x-ray…

Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…

We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…

Bacterial infections are a common problem in daily life that can affect human health. Researchers are looking for valuable materials that can help prevent such infections and environmental pollutants. Thin films are a well-known application…

The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…

Polymer additives [like polyethylene oxide (PEO)] are widely used for smooth electrode deposition in aqueous zinc and a number of other battery systems currently investigated for energy storage applications. However, the precise mechanism…