Related papers: Structure of Native Two-dimensional Oxides on III-…
A thorough investigation of local structure, influencing macroscopic properties of the solid is of potential interest. We investigated the local structure of GaN nanowires (NWs) with different native defect concentration synthesized by the…
Surfaces (interfaces) dictate many physical and chemical properties of solid materials and adsorbates considerably affect these properties. Nitrogen molecules, which are the most abundant constituent in ambient air, are considered to be…
In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
We report an experimental and theoretical analysis of the sqrt(3)x sqrt(3)-R30 and 2x2 reconstructions on the NiO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
A major issue in the development of the technology of nitride based materials is the choice of substrate. The structural and optical properties of the layers are intimately connected to the substrate material used in the epitaxial growth.…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
The elementary processes during the fixation of nitrogen by plasma catalysis are studied in a low-pressure plasma experiment using N$_2$ and O$_2$ as source gases. The formation of surface groups on an iron oxide foil are monitored with…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
The polarization discontinuity across interfaces in polar nitride-based heterostructures can lead to the formation of two-dimensional electron and hole gases. In the past, the observation of these electron and hole gases has been achieved…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
Oxygen defects govern the behavior of a range of materials spanning catalysis, quantum computing, and nuclear energy. Understanding and controlling these defects is particularly important for the safe use, storage, and disposal of actinide…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Investigation on oxidation resistance of two-dimensional (2D) materials is critical for many of their applications, because 2D materials could have higher oxidation kinetics than their bulk counterparts due to predominant surface atoms and…