相关论文: Band offsets of semiconductor heterostructures: a …
Current noise provides useful information on correlations important for transport properties of mesoscopic systems. Of particular interest, both experimentally and theoretically, are heterostructures of normal metals and superconductors. We…
The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO/GaN and…
We have performed soft x-ray and ultrahigh-resolution laser-excited photoemission measurements on tetragonal FeSe, which was recently identified as a superconductor. Energy dependent study of valence band is compared to band structure…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
The iron-based LaFeAsO$_{1-x}$F$_x$ recently discovered by Hosono's group is a fresh theoretical challenge as a new class of high-temperature superconductors. Here we describe the electronic structure of the material and the mechanism of…
Issues of Ge hut cluster nucleation and growth at low temperatures on the Ge/Si(001) wetting layer are discussed on the basis of explorations performed by high resolution STM and in-situ RHEED. Data of HRTEM investigations of Ge/Si…
Weyl semimetals, such as $TaIrTe_{4}$, characterized by their unique band structures and exotic transport phenomena, have become a central focus in modern electronics. Despite extensive research, a systematic understanding of the impact of…
A tight binding model is used to calculate the band structure of bilayer graphene in the presence of a potential difference between the layers that opens a gap $\Delta$ between the conduction and valence bands. In particular, a self…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…
Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
Potential applications of Zr/Al ODS alloys vests on the irradiation stability of the Y4Zr3O12 dispersoids. Fundamental studies to identify the type of defects are important in order to recognize pathways for damage alleviation. In this…
We report the results of first-principles electronic-structure calculations for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound shows strong Ba-C hybridization in the valence and conduction regions, mixed…
Hybrid superconductor-semiconductor systems have received a great deal of attention in the last few years because of their potential for quantum engineering, including novel qubits and topological devices. The proximity effect, the process…
2D ferroelectric \{beta}-InSe/graphene heterostructure was fabricated by mechanical exfoliation, and the carrier dynamics crossing the heterostructure interface has been systematically investigated by Raman, photoluminescence and transient…
Heterostructures of van der Waals bonded layered materials offer unique means to tailor dielectric screening with atomic-layer precision, opening a fertile field of fundamental research. The optical analyses used so far have relied on…
Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…