相关论文: Electronic and atomic structure of complex defects…
Al$_x$Ga$_{1-x}$N materials have become increasingly important for electronics in radiation environments due to their robust properties. In this work, we aim to investigate the atomistic mechanisms of radiation-induced damage in AlGaN…
Understanding the mechanism of the heterojunction is an important step towards controllable and tunable interfaces for photocatalytic and photovoltaic based devices. To this aim, we propose a thorough study of a double heterostructure…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
Ultrafast optical spectroscopy is used to study the antiferromagnetic f-electron system USb2. We observe the opening of two charge gaps at low temperatures (<45 K), arising from renormalization of the electronic structure. Analysis of our…
Atomic clusters attached to a low-dimensional system, called Fano defects, produce rich wave interferences. In this work, we analytically found an enhanced thermoelectric figure-of-merit (ZT) in periodic atomic chains with Fano defects,…
Defects creation and annihilation is a fundamental concept in device fabrication. This report studies the optical bandgap modification in MgO by MeV Ni ion irradiation-induced defect states between valance and conduction band. Ion…
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a…
In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient…
Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…
We realize a two-dimensional electron system (2DES) in ZnO by simply depositing pure aluminum on its surface in ultra-high vacuum, and characterize its electronic structure using angle-resolved photoemission spectroscopy. The aluminum…
Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm…
Ta-doped SnO$_2$ films with high conductivity and high optical transparency have been successfully fabricated using rf-sputtering method and their electrical transport properties have been investigated. All films reveal degenerate…
$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…
Efficiency of ZnO doping with Ag and N shallow acceptors, which substitute respectively cations and anions, was investigated. First principles calculations indicate a strong tendency towards formation of nearest neighbor Ag-N pairs and…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
Landau Fermi liquid theory, with its pivotal assertion that electrons in metals can be simply understood as independent particles with effective masses replacing the free electron mass, has been astonishingly successful. This is true…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacancy-O vacancy pair) in corundum structured ${\alpha}$-Ga2O3.…
Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…