Theoretical models of Schottky-barrier height formation are reviewed. A particular emphasis
is placed on the examination of how these models agree with general physical principles …

The energy band alignment at interfaces of semiconducting oxides is of direct relevance for
the electrical function of electronic devices made with such materials. The most important …

The formation of the Schottky barrier height (SBH) is a complex problem because of the
dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface …

The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …

The elastic, electronic, and optical properties of the 2D graphyne sheet, which consists of
hexagonal carbon rings and acetylenic linkages, are investigated from first-principles …

We present a first-principles approach to deriving the relative energies of valence and
conduction bands at semiconductor interfaces, along with a model which permits a simple …

It is argued that the absolute hydrostatic deformation potentials recently calculated for
tetrahedral semiconductors with the linear muffin-tin-orbital method must be screened by the …

Calculations by the HSE06 functional for rutile and anatase crystals reproduce the observed
width of the valence and conduction bands, as well as of the gap. From the band structures …

We present a mechanism that explains the energy-level alignment at organic-organic (OO)
semiconductor heterojunctions. Following our work on metal/organic interfaces, we extend …

Using quasiparticle band structures based on modern electronic-structure theory, we
calculate the branch-point energies for zinc blende (GaN, InN), rocksalt (MgO, CdO), wurtzite …