相关论文: Adhesion of the electrodes on diamond device surfa…
Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Surface electronic properties of undoped hydrogen terminated diamond covered with adsorbates or in electrolyte solutions are summarized. The formation of a conductive layer at the surface of diamond is discussed based on Hall effect,…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…
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…
For electronic and photoelectronic devices based on GeSe, an emergent two dimensional monochalcogenide with many exciting properties predicted, good electrical contacts are of great importance for achieving high device performances and…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
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…
A mechanistic understanding of adhesion in soft materials is critical in the fields of transportation (tires, gaskets, seals), biomaterials, micro-contact printing, and soft robotics. Measurements have long demonstrated that the apparent…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Diamond is a material that offers potential in numerous device applications. In particular, highly boron doped diamond is attractive due to its superconductivity and high Young's Modulus. The fabrication of stable, low resistance, ohmic…
Charge injection from electrodes into doped organic films is a widespread technology used in the majority of state-of-the-art organic semiconductor devices. Although such interfaces are commonly considered to form Ohmic contacts via strong…
The interface properties between gold (Au) contacts and molybdenum disulfide (MoS2) are critical for optimizing the performance of semiconductor devices. This study investigates the impact of metal dopants (D) on the transport properties of…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
The density of states (DOS) of graphene underneath a metal is estimated through a quantum capacitance measurement of the metal/graphene/SiO2/n+-Si contact structure fabricated by a resist-free metal deposition process. Graphene underneath…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…
Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > \Theta_{\mathrm{D}}$, where $\Theta_{\mathrm{D}}$ is the Debye temperature. This…