相关论文: Structure and energetics of the Si-SiO_2 interface
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…
The paper reviews methods used to study the electronic and structural properties of silicon/insulator interfaces. Methodological approaches to study the interface states and charge trapping in the oxide are considered. An overview of…
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…
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate…
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…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
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 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…
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 structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
The silicon/silicon dioxide (Si/SiO2) interface plays a crucial role in the performance, cost, and reliability of most modern microelectronic devices, from the basic transistor to flash memory, digital cameras, and solar cells. Today the…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
A large variety of transport properties have been observed at the interface between the insulating oxides SrTiO3 and LaAlO3 such as insulation, 2D interface metallicity, 3D bulk metallicity, Kondo scattering, magnetism and…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
Silicon oxide (SiOx) has been widely used in many electronic systems as a supportive and insulating medium. Here we demonstrate various electrical phenomena such as negative differential resistance, resistive switching and current…
Atom specific valence electronic structures at interface are elucidated successfully using soft x-ray absorption and emission spectroscopy. In order to demonstrate the versatility of this method, we investigated SiO2/Si interface as a…