The authors review the theory of semiconductor superlattice electronic structure. First a
survey of theoretical methods is presented. These methods can be divided into two general …

A new model for band offsets in lattice-matched heterojunctions is presented along with a
novel definition of the interface dipole which avoids any reference to an ideal interface. The …

Control of band discontinuities in semiconductor heterostructures may introduce a new
important degree of freedom in the design of heterojunction devices and allow independent …

The experimental and theoretical work on carrier dynamics and recombination mechanisms
in semiconductor heterostructures with staggered type II alignments is reviewed. Examples …

The structural and electronic properties of the narrow-band-gap zinc-blende-structure III-V
semiconductors InP, InAs, and InSb are studied with two first-principles schemes: the full …

Using an ab initio total energy approach, we study the electronic structure of metal/MgO
(100) interfaces. By considering simple and transition metals, different adsorption sites and …

The recent surge in research on metal-halide-perovskite solar cells has led to a seven-fold
increase of efficiency, from~ 3% in early devices to over 22% in research prototypes. Oft …

Schottky barrier heights were calculated for a series of interfaces between transition metals
and strontium titanate with the first-principles mixed-basis pseudopotential method based on …

Based on all-electron density functional theory calculations, we systematically investigate
the electronic structure of (0001)-oriented wurtzite (wz) and (111)-,(100)-, and (110)-oriented …

Half-metallic full-Heusler alloys represent a promising class of materials for spintronic
applications. However,(i) intrinsic point defects in Heusler compounds can be detrimental …