Related papers: Band bending and quasi-2DEG in the metallized $\be…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
Hyperdoping has emerged as a promising method for designing semiconductors with unique optical and electronic properties, although such properties currently lack a clear microscopic explanation. Combining computational and experimental…
We investigate the thermoelectric propeties of the electron-doped FeAs$_2$ both experimentally and theoretically. Electrons are doped by partially substituting Se for As, which leads to a metallic behavior in the resistivity. A Seebeck…
We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
Si(001)-(2$\times$1) surface is one of the many two-dimensional systems of scientific and applied interest. It has two surface state bands (1) anti-bonding pi* band, which has acceptor states and (2) bonding pi band, which has donor states.…
We develop an analytical model to describe sub-bandgap optical absorption in two-dimensional semiconducting transition metal dichalcogenide (s-TMD) nanoflakes. The material system represents an array of few-layer molybdenum disulfide…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
Synchrotron-radiation angle-resolved and core-level photoemission spectroscopy are used together to investigate the origin of the two-dimensional electron gas on the surface of single crystal CdO (100) films. A reduction in the…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa [P. Loubeyre et al., Nature 577, 631 (2020)]. Above this pressure, the direct gap has a…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
We consider quasi-two-dimensional gas of electrons in a typical Si-MOSFET, assuming repulsive contact interaction between electrons. Magnetisation and susceptibility are evaluated within the mean-field approach. Finite thickness of the…
Shubnikov-de-Haas oscillations were studied under high magnetic field in Bi$_2$Se$_3$ nanostructures grown by Chemical Vapor Transport, for different bulk carrier densities ranging from $3\times10^{19}\text{cm}^{-3}$ to…
We present a theory of the quasi two-dimensional electron gas (2DEG) systems which appear near the surface of SrTiO$_3$ when a large external electric field attracts carriers to the surface. We find that non-linear and non-local screening…
The band bending (BB) effect on the surface of the second-generation topological insulators implies a serious challenge to design transport devices. The BB is triggered by the effective electric field generated by charged impurities close…
Alkali-metal adsorption on the surface of materials is widely used for in situ surface electron doping, particularly for observing unoccupied band structures by angle-resolved photoemission spectroscopy (ARPES). However, the effects of…