Related papers: Intrinsic Origin of Negative Fixed Charge in Wet O…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
We introduce a first-principles study to clarify the carrier-scattering property at the SiC/SiO$_2$. Interestingly, the electron transport at the conduction-band edge is significantly affected by the introduction of oxygen, even though…
Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
The predictions of the polar catastrophe scenario to explain the occurrence of a metallic interface in heterostructures of the solid solution(LaAlO$_3$)$_{x}$(SrTiO$_3$)$_{1-x}$ (LASTO:x) grown on (001) SrTiO$_3$ were investigated as a…
Surface damage caused by ionizing radiation in SiO$_2$ passivated silicon particle detectors consists mainly of the accumulation of a positively charged layer along with trapped-oxide-charge and interface traps inside the oxide and close to…
Modern electronic devices are unthinkable without the well-controlled formation of interfaces at heterostructures. These often involve at least one amorphous material. Modeling such interfaces poses a significant challenge, since a…
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…
Materials with good carrier mobilities are desired for device applications, but in real devices the mobilities are usually limited by the presence of interfaces and contacts. Mobility degradation at semiconductor-dielectric interfaces is…
Identification of microscopic configuration of point defects acting as quantum bits is a key step in the advance of quantum information processing and sensing. Among the numerous candidates, silicon vacancy related centers in silicon…
The charge transport mechanism of electron via traps in amorphous SiO$_2$ has been studied. Electron transport is limited by phonon-assisted tunneling between traps. Thermal and optical trap energies $W_\mathrm{t}=1.6$ eV,…
A potassium-ion electret, which is a key element of vibration-powered microelectromechanical generators, can store negative charge almost permanently. However, the mechanism by which this negative charge is stored is still unclear. We…
Colossal Ion Conductivity (CIC) is the phenomenon in which large changes in oxygen conductivity are observed when a solid state oxygen electrolyte is placed in a heterolayer super lattice. Several hypotheses have been posed concerning both…
The dielectric breakdown (BD) of thermal oxide (SiO2) grown on cubic silicon carbide (3C-SiC) was investigated comparing the electrical behavior of macroscopic metal-oxidesemiconductor (MOS) capacitors with nanoscale current and capacitance…
The total ionizing dose (TID) effect of semiconductor devices stems from radiation-induced $E'_\gamma$ defects in the $a$-SiO$_2$ dielectrics, but the conventional ``hole transport-trapping'' model of defect generation fails to explain…
Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken,…
Certain intrinsic point defects in silicon carbide are promising quantum systems with efficient spin-photon interface. Despite carbon vacancy in silicon carbide is an elementary and relatively abundant intrinsic defect, no optical signal…