相关论文: Charging of Cu atom on Mo supported thin films of …
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Using ab initio methods, we examine the the charge distribution at the interface of alpha-alumina-supported Pt films, and we consider the influence of this interface on CO adsorption. We demonstrate that a combination of electrostatic…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Copper nanowires are widely used as on-chip interconnects due to superior conductivity. However, with aggressive Cu interconnect scaling, the diffusive surface scattering of electrons drastically increases the electrical resistivity. In…
Molybdenum disulfide (MoS$_2$) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer…
The properties of MgO/Ag(001) ultrathin films with substitutional Mg atoms in the interface metal layer have been investigated by means of Auger electron diffraction experiments, ultraviolet photoemission spectroscopy, and density…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify material functionality relevant for many applications,…
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 effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…
Nanoscale metallic multilayer (NMM) films are systems offering insight into the role of interfaces in metal plasticity, deformation, and strengthening mechanisms. Magnetron sputtering was used to fabricate the Ta-Cu NMM films with a…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
Disorder driven superconductor to insulator transition via intermediate metallic regime is reported in nano-crystalline thin films of molybdenum. The nano-structured thin films have been deposited at room temperature using DC magnetron…
This work reports a systematic study of the evolution of charge transport mechanism in granular ultra-thin films of palladium of thickness varying between 6nm and 2nm. While the films with thickness > 4nm exhibit metallic behaviour, that at…
A novel method to image charge is used to measure the diffusion coefficient of electrons in films of CdSe nanocrystals at room temperature. This method makes possible the study of charge transport in films exhibiting high resistances or…
This work investigates the effect of copper substitution on the magnetic properties of SmCo$_{5}$ thin films synthesized by molecular beam epitaxy. A series of thin films with varying concentrations of Cu were grown under otherwise…