Related papers: Atomic and electronic structure of doped Si(111)(2…

Interfaces between exfoliated topological insulator Bi2Se3 and several transition metals deposited by sputtering were studied by XPS, SIMS, UPS and contact I-V measurements. Chemically clean interfaces can be achieved when coating Bi2Se3…

An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped…

Due to fundamental interest and potential applications in quantum computation, tremendous efforts have been invested to study topological superconductivity. However, bulk topological superconductivity seems to be difficult to realize and…

The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…

We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…

We investigated metal-insulator transitions for double layer two-dimensional electron hole systems in transition metal dicalcogenides (TMDC) stacked on opposite sides of thin layers of boron nitride (BN). The interparticle interaction is…

Topological insulators are a class of band insulators with non-trivial topology, a result of band inversion due to the strong spin-orbit coupling. The transition between topological and normal insulator can be realized by tuning the…

We study the electronic structure change of yttrium trihydride $\mathrm{YH_3}$ by applying a hydrostatic pressure. At zero pressure, $\mathrm{YH_3}$ has the structure with energy favored symmetry group $P\bar{3}c1$ (165). From first…

SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…

Two-dimensional (2D) layered materials are promising for replacing Si to overcome the scaling limit of recent ~5 nm-length metal-oxide-semiconductor field-effect transistors (MOSFETs). However, the insulator/2D channel interface severely…

We present a first-principles study of the electronic structures and properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and their variants such as a new class of quantum well systems. We demonstrate the…

Traps at the semiconductor-oxide interface are considered as a major source of instability in strained Ge/SiGe quantum devices, yet the quantified study of their cryogenic behavior remains limited. In this work, we investigate…

We use density functional theory calculations to study the electronic structure of epitaxial (111) interfaces of the topological crystalline insulators SnSe and SnTe with the magnetic insulator EuS and the non-magnetic insulator CaTe,…

Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…

The electronic structure change of NiS$_{2-x}$Se$_x$ as a function of Se concentration $x$ has been studied by Ni $L$-edge X-ray absorption spectroscopy (XAS). The XAS spectra show distinct features in Ni $L_3$ edge, indicating whether the…

We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO$_3$ and a number of polar cap layers, including LaTiO$_3$, LaAlO$_3$, and GdTiO$_3$.…

Semiconductor surfaces with narrow surface bands provide unique playgrounds to search for Mott-insulating state. Recently, a combined experimental and theoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional (2D) Sn…

A third monolayer of tin atoms on the semiconductor substrate Si(111) has been shown to become superconducting upon six to ten percent hole doping. Experiments have reported promising results hinting at a superconducting chiral $d$-wave…

In the paper, PRB {\bf 77}, 085118 (2008), the authors conclude that the observation of Ti-doping induced half-metallicity in SrRu$_{1-x}$TI$_x$O$_3$ within the limit of local density approximations is not valid as the experimental results…

Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…