Related papers: Atomic bonding and electrical potential at metal/o…
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show…
The structural and nanochemical properties of thin $AlO_x$ layers are decisive for the performance of advanced electronic devices. For example, they are frequently used as tunnel barriers in Josephson junction-based superconducting devices.…
Low temperature covalent direct wafer-wafer bonding allows for the fusion of multiple semiconductor wafers without any additional material at the bonding interface. In the context of particle pixel detectors this might provide an…
We theoretically investigate the thermal boundary conductance across metal-nonmetal interfaces in the presence of the electron-phonon coupling not only in metal but also at interface. The thermal energy can be transferred from metal to…
We study the potential and the charge distribution across the interface of a plasma and a dielectric wall. For this purpose, the charge bound to the wall is modelled as a quasi-stationary electron surface layer which satisfies Poisson's…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
In this work the effect of an ion gel outer-layer stuck on top of ITO/PBT/Sn devices was investigated towards its effects on the electrical properties. When this external electrolyte film is in contact with any top permeable electrode it…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…
Electric-field control of magnetism provides a promising route towards ultralow power information storage and sensor technologies. The effects of magneto-ionic motion have so far been prominently featured in the direct modification of…
Progress in electrochemical applications of ionic liquids builds on an understanding of electrical double-layer. This computational study focuses on structure-determined quantities -- maximum packing density, potentials and capacitances --…
Intermetallic semiconductors with the cubic Half-Heusler structure (XYZ) have excellent thermoelectric properties. This has been attributed to the high degeneracy of the carrier pockets in the band structure, but large differences are found…
Freestanding oxide films offer significant potential for integrating exotic quantum functionalities with semiconductor technologies. However, their performance is critically limited by surface roughness and interfacial imperfection caused…
Thin films of transition metal oxides open up a gateway to nanoscale electronic devices beyond silicon characterized by novel electronic functionalities. While such films are commonly prepared in an oxygen atmosphere, they are typically…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…