Related papers: Interplay between O defects and SiC stacking at th…
We investigate the structural, electronic, transport, and thermoelectric properties of LaNiO$_3$/SrTiO$_3(001)$ superlattices containing either exclusively $n$- or $p$-type interfaces or coupled interfaces of opposite polarity by using…
Heterostructures combining topological and non-topological materials constitute the next frontier in the effort to incorporate topological insulators (TIs) into functional electronic devices. We show that the properties of the interface…
One-dimensional topological edge modes are usually studied considering the interface between two different semi infinite periodic crystals (PCs) with inverted band structure around the Dirac point. Here we consider the case where the two…
We present an ab initio study of the (001) interfaces between two insulating perovskites, the polar LaAlO3 and the nonpolar SrTiO3. We observe an insulating-to-metallic transition above a critical LaAlO3 thickness. We explain that the high…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and safety of batteries. A special case is the solid electrolyte…
The control of chemical exchange across heterointerfaces formed between ultra-thin functional transition-metal oxide layers provides an effective route to manipulate the electronic properties of these systems. We show that cationic exchange…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
We have studied the electronic structure of the interface between 6H-SiC{0001} and graphite. On n-type and p-type 6H-SiC(0001) we observe Schottky barriers of Phi_b,n^Si= 0.3+-0.1eV and Phi_b,p^Si=2.7+-0.1eV, respectively. The observed…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
The recent observation of superconductivity at the interfaces between KTaO3 and EuO (or LaAlO3) offers a new example of emergent phenomena at oxide interfaces. This superconductivity exhibits an unusual strong dependence on the crystalline…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Interfacial deposition stability between Li metal and a solid electrolyte (SE) is important in preventing interfacial contact loss, mechanical fracture, and dendrite growth in Li-metal solid-state batteries (SSB). In this work, we…
Silicon carbide (SiC), is an artificial semiconductor used for high-power transistors and blue LEDs, for its extraordinary properties. SiC would be attractive for more applications, but large-scale or large-surface area fabrication, with…
We have studied the temperature dependence of the conductivity of a silicon MOSFET containing sodium ions in the oxide above 20 K. We find the impurity band resulting from the presence of charges at the silicon-oxide interface is split into…
The negatively charged silicon vacancy ($\mathrm{V_{Si}^-}$) in silicon carbide is a well-studied point defect for quantum applications. At the same time, a closer inspection of ensemble photoluminescence and electron paramagnetic resonance…
We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The neutral oxygen vacancies and substitutional Si and Hf defects…
The two-dimensional superconductor formed at the interface between the complex oxides, lanthanum aluminate (LAO) and strontium titanate (STO) has several intriguing properties that set it apart from conventional superconductors. Most…
A model is presented for two-dimensional superconductivity at semiconductor-on-metal interfaces mediated by Coulomb interactions between electronically-active interface charges in the semiconductor and screening charges in the metal. The…
The interface chemistry of silicon nanocrystals (NCs) embedded in amorphous oxide matrix is studied through molecular dynamics simulations with the chemical environment described by the reactive force field model. Our results indicate that…