Related papers: First-Principles Study for Evidence of Low Interfa…

First-principles modeling of a GeO2/Ge(001) interface reveals that sixfold GeO2, which is derived from cristobalite and is different from rutile, dramatically reduces the lattice mismatch at the interface and is much more stable than the…

We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…

Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…

The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…

We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the…

Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…

A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…

Transport measurements of the two-dimensional electron gas (2DEG) at the LaAlO$_3$/SrTiO$_3$ interface have found a density of carriers much lower than expected from the "polar catastrophe" arguments. From a detail density-functional study,…

We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the…

Emergent phases in the two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides have attracted great attention in the past decade. We present ab-initio electronic structure calculations for the interface…

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…

Evidence of the absence of the clear electron spin-resonance signal from Ge dangling bonds (DBs) at Ge/GeO$_2$ interfaces is explored by means of first-principles electronic-structure calculations. Comparing the electronic structures of the…

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…

Ab initio calculations using the local spin density approximation and also including the Hubbard $U$ have been performed for three low energy configurations of the interface between LaAlO$_3$ and TiO$_2$-anatase. Two types of interfaces…

First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…

The polar discontinuity at the SrTiO3/LaAlO3 interface (STO/LAO) can in principle sustain an electron density of 3.3E14 cm-2 (0.5 electrons per unit cell). However, experimentally observed densities are more than an order of magnitude…

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…

We have successfully demonstrated Si/GaAs p-n heterostructures using Al2O3 ultra-thin oxide interfacial layers. The band diagram and band offsets were investigated using X-ray photoelectron spectroscopy and confirm a small discontinuity in…

The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…