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Two-dimensional electron gas (2DEG) in interfaces and surfaces based on perovskite SrTiO$_3$ (STO) has exhibited various interesting phenomena and is used to develop oxide electronics. Recently, KTaO$_3$ (KTO) shows great potential and is…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
Vanadium dioxide (VO$_2$) is a strongly-correlated material that exhibits insulator-to-metal transition (IMT) near room temperature, which makes it a promising candidate for applications in nanophotonics or optoelectronics. However,…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…
Metal-semiconductor interface is a bottleneck for efficient transport of charge carriers through Transition Metal Dichalcogenide (TMD) based field-effect transistors (FETs). Injection of charge carriers across such interfaces is mostly…
Heuslers are a prominent family of multi-functional materials that includes semiconductors, half metals, topological semimetals, and magnetic superconductors. Owing to their same crystalline structure, yet quite different electronic…
Graphene serves as an ideal platform to investigate the microscopic structure and reaction kinetics at the graphitic electrode interfaces. However, graphene is susceptible to various extrinsic factors, e.g. substrate, causing much confusion…
The Schottky barrier of a metal-semiconductor junction is one of the key quantities affecting the charge transport in a transistor. The Schottky barrier height depends on several factors, such as work function difference, local atomic…
Many-body interactions in transition-metal oxides give rise to a wide range of functional properties, such as high-temperature superconductivity, colossal magnetoresistance, or multiferroicity. The seminal recent discovery of a…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
Observations of topological defects associated with Stone-Wales-type transformations (i.e., bond rotations) in high resolution transmission electron microscopy (HRTEM) images of carbon nanostructures are at odds with the equilibrium…
When in a pristine state, gallium and its alloys have the largest interfacial tensions of any liquid at room temperature. Nonetheless, applying as little as 0.8 V of electric potential across eutectic gallium indium (EGaIn) placed within…
Metal-oxide surfaces act as both Br{\o}nsted acids and bases, which allows the exchange of protons with the electrolyte solution and generates either positive or negative proton charges depending on the environmental pH. These interfacial…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Tunability of interfacial effects between two-dimensional (2D) crystals is crucial not only for understanding the intrinsic properties of each system, but also for designing electronic devices based on ultra-thin heterostructures. A…
High-entropy alloys (HEAs) with various promising applications have attracted significant interest. However, alloying immiscible metal elements while controlling the morphology and crystallinity remains extremely challenging. We report a…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…