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Epitaxial growth of thin-film heterostructures is generally considered the most successful procedure to obtain interfaces of excellent structural and electronic quality between three-dimensional materials. However, these interfaces can only…
The demand for advanced photonics technology is increasing rapidly, fueled by the necessity for high-performance and cost-effective optical information processing systems extending into the quantum domain. Silicon, benefiting from its…
Here, we experimentally and theoretically clarify III-V/Si crystal growth processes. Atomically-resolved microscopy shows that mono-domain 3D islands are observed at the early stages of AlSb, AlN and GaP epitaxy on Si, independently of…
The interface between semiconductors and ion-conducting electrolytes is characterised by charge distributions and potential drops that vary substantially with the evolution of surface states. These surface states at the very interface to…
A three-dimensional strong-topological-insulator or -semimetal hosts topological surface states which are often said to be gapless so long as time-reversal symmetry is preserved. This narrative can be mistaken when surface state…
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
We investigate states on the surface of strong and weak topological insulators and superconductors that have been gapped by a symmetry breaking term. The surface of a strong 3D topological insulator gapped by a magnetic material is well…
Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we…
We theoretically study the magnetic proximity effect in the three dimensional (3D) topological insulator/ferromagnetic insulator (TI/FMI) structures in the context of possibility to manage the Dirac helical state in TI. Within continual…
Symmetry Protected Topological (SPT) phases are a minimal generalization of the concept of topological insulators to interacting systems. In this paper we describe the classification and properties of such phases for three dimensional(3D)…
Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…
The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN,…
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…
Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113}…
We present a theory for the pseudo-gap state recently observed at the LaAlO3/SrTiO3 interface, based on superconducting islands embedded in a metallic background. Superconductivity within each island is BCS-like, and the local critical…
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…