Related papers: Hf defects in HfO2/Si
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 gate defect of the ferroelectric HfO$_2$-based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. The first-principles calculations are an effective method for the atomic-scale understanding of gate…
We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…
We find that electron states at the bottom of the conduction bands of covalent semiconductors are distributed mainly in the interstitial channels and that this floating nature leads to the band-gap variation and the anisotropic effective…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
In conventional s-wave superconductors, only magnetic impurities exhibit impurity bound states, whereas for an s+- order parameter they can occur for both magnetic and non-magnetic impurities. Impurity bound states in superconductors can…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
We investigate the effect of SiC stacking on the 4H-SiC/SiO$_2$ interface, both in the presence and absence of O defects, which appear during thermal oxidation, via first principles calculations. It is known that 4H-SiC(0001) has two…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…
In this paper, SiO2 layers deposited on 4H-SiC and subjected to different post deposition annealing (PDA) in NO and N2O were studied to identify the key factors influencing the channel mobility and threshold voltage stability in 4H-SiC…