相关论文: Structural stability and energy levels of carbon-r…

In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…

We consider a trapped quasi2D dipolar Bose Einstein condensate (q2D DBEC) with a polariza- tion tilted into the plane of motion. We show that by tilting the polarization axis, the coherence properties are anisotropic. Such a system will…

Using low-energy muons, we map the charge carrier concentration as a function of depth and electric field across the \SiOSi interface up to a depth of \SI{100}{\nano\meter} in Si-based MOS capacitors. The results show that the formation of…

We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…

Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…

The ongoing physical and chemical processes in planet-forming disks set the stage for planet formation. The asymmetric disk around the young star Oph-IRS 48 has one of the most well-characterised chemical inventories, showing molecular…

The carbon vacancy in $4H$-SiC is a powerful minority carrier recombination center and a major cause of degradation of SiC-based devices. Despite the extensiveness of the literature regarding the characterization and modeling of the defect,…

A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…

Electrical properties of point defects in 4$H$-SiC have been studied extensively, but those related to carbon interstitials (C$_{i}$) have remained surprisingly elusive until now. Indeed, when introduced via ion irradiation or implantation,…

This work presents a physics based compact model for SiC power MOSFETs that accurately describes the I-V characteristics up to large voltages and currents. Charge-based formulations accounting for the different physics of SiC power MOSFETs…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously…

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 structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…

Any distortion of a chemical structure causes new features to appear in the absorption spectrum of the structure, especially in the visible and near UV (see Paper I). Chemical modeling, using molecular orbital theory, showed that the…

An Al-AlO_x-Al single-electron transistor (SET) acting as the gate of a narrow (~ 100 nm) metal-oxide-semiconductor field-effect transistor (MOSFET) can induce a vertically aligned Si SET at the Si/SiO_2 interface near the MOSFET channel…

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as…

In some recent works, the C/O abundance ratio in high-metallicity stars with planets is found to vary from 0.4 to about 1.0. This has led to discussions about the existence of terrestrial planets with a carbon-dominated composition that is…

Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…

Two-dimensional electron systems found at the interface of SrTiO3-based oxide heterostructures often display anisotropic electric transport whose origin is currently under debate. To characterize transport along specific crystallographic…