Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe
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This thesis is concerned with the theoretical study of the adsorption of molecules and thin films to single-crystal metal surfaces. First-principles electronic calculations are performed in the framework of density functional theory in the local density ap ...
We discuss the spectral signatures of strong electronic correlations and electron-phonon interactions in two representative low-dimensional systems. In the 2D compound 1T-TaSe2 a charge-density-wave (CDW) induces a narrowing of the conduction band, which t ...
The electronic structure of a Pb overlayer on Ag(111) has been studied by angle-resolved photoemission spectroscopy. We identify three p bands. While the p(xy) bands are sharp and closely resemble the corresponding bands of a free-standing Pb layer, the p( ...
The fluorine incorporation into HfO2 with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for th ...
We discuss the structural, electronic and dielectric properties of a model structure of the Si(100)-SiO2 interface that accounts for the amorphous nature of the oxide. After showing that the structural properties of this model are consistent with a variety ...
Charge transport in nanostructured TiO2 films permeated with an electrolyte was studied, using temp.-dependent cond. and electron accumulation measurements. Two regions for charge transport were distinguished from the relationship between cond. and electro ...
We present a theoretical study of the physical characteristics of metal/semiconductor junctions. Using first principle pseudopotential calculations, we have investigated the nature of electronic states with energies within the semiconductor band gap of rep ...
The approximative single-band effective mass model for calculating the electronic structure and optical properties of flat quantum dots was introduced. The comparison with more accurate model has shown the applicability of the approximations. The method ha ...
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF's method [N. Marzari and D. Vander ...
Using single crystal V2O5 as a sample, we tested the performance of the new aberration corrected GATAN spectrometer on a monochromatised 200 kV FEG FEI (S)TEM. The obtained V L and O K ELNES were compared with that obtained in a common GATAN GIF and that i ...