Related papers: ZnSe/GaAs(001) heterostructures with defected inte…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
The strain induced by lattice mismatch at the interface is responsible for the different value of the band discontinuities observed recently for the AlN/GaN (AlN on GaN) and the GaN/AlN (GaN on AlN) polar (0001) interface. We present a…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
Although the two-dimensional electron gas (2DEG) in (001) Zn$_{1-x}$Mg$_x$O/ZnO heterostructures has been discovered for about twenty years, the origin of the 2DEG is still inconclusive. In the present letter, the formation mechanisms of…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
Integrating different semiconductor materials into an epitaxial device structure offers additional degrees of freedom to select for optimal material properties in each layer. However, interface between materials with different valences…
We propose the existence of a substantial charge current parallel to the interface between a noncentrosymmetric superconductor and a metallic ferromagnet. Our analysis focuses upon two complementary orbital-angular-momentum pairing states…
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…
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…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
Epitaxially-grown semiconductor heterostructures give the possibility to tailor the potential landscape for the carriers in a very controlled way. In planar lattice-matched heterostructures, the potential has indeed a very simple and easily…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
We report on our investigation of the electrical properties of metal/Al2O3/GaN metal-insulator-semiconductor (MIS) capacitors. We determined the conduction band offset and interface charge density of the alumina/GaN interface by analyzing…
We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…