相关论文: First principle thermodynamic study of oxygen vaca…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
The properties of Shockley-type interface states between $\pi$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and…
Understanding the diffusion of oxygen vacancies in oxides under different external stimuli is crucial for the design of ion-based electronic devices, improve catalytic performance, etc. In this manuscript, using an external electric field…
The oxygen stoichiometry has a large influence on the physical and chemical properties of complex oxides. Most of the functionality in e.g. catalysis and electrochemistry depends in particular on control of the oxygen stoichiometry. In…
Several model fluids in contact with planar, spherical, and cylindrical walls are investigated for small number densities within density functional theory. The dependence of the solid-fluid interfacial tension on the curvature of spherical…
Ferroelectric memristors are intensively studied due to their potential implementation in data storage and processing devices. In this work we show that the memristive behavior of metal/ferroelectric oxide/metal devices relies on the…
The origin of the two-dimensional electron gas (2DEG) in the interface between $\gamma$-Al$_2$O$_3$ (GAO) and SrTiO$_3$ (STO) (GAO/STO) as well as the reason for the high mobility of the 2DEG is still in debate. In this paper, the…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…
In this paper, we developed a thermodynamically consistent approach to account for the Gibbs energy of pure metallic element with thermal vacancy over wide temperature range. Taking body centered cubic (bcc) W for a demonstration, the…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
At the nanoscale, the thermal boundary conductance (TBC) and thermal conductivity are not intrinsic properties of interfaces or materials but depend on the nearby environment. However, most studies focused on single interfaces or…
The temperature dependence of the real and imaginary parts of magnetic susceptibility of YBa2Cu3O7-{\delta} superconducting thin films were researched at the electron irradiation with the energy of 2{\cdot}10<4> eV in the magnetic field of…
Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
This work presents a novel theoretical description of the non-equilibrium thermodynamics of charge separation process in organic solar cells (OSCs). Using the theory of stochastic thermodynamics, we connect the phonon-assisted dynamics and…
GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…
Interface engineering is an extremely useful tool for systematically investigating materials and the various ways materials interact with each other. We describe different interface engineering strategies designed to reveal the origin of…
Heterostructures and crystal interfaces play a major role in state-of-the-art semiconductor devices and play a central role in the field of oxide electronics. In oxides the link between the microscopic properties of the interfaces and bulk…