相关论文: Substitutional tin acceptor states in black phosph…
The electronic structure of \graySn(001) thin films strained compressively in-plane was studied both experimentally and theoretically. A new topological surface state (TSS) located entirely within the gapless projected bulk bands is…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The superconductivity in high temperature superconductors ordinarily arises when doped with hetero-valent ions that introduce charge carriers. However, in ferropnictides, "iso-valent" doping, which is generally believed not to introduce…
The effective Mott gap measured by scanning tunneling microscopy (STM) in the lightly doped Mott insulator $(\rm{Sr}_{1 -x}\rm{La}_x)_2\rm{IrO}_4$ differs greatly from values reported by photoemission and optical experiments. Here, we show…
In amorphous materials, acceptor and donor impurities rarely dope the system (shift the Fermi level). We find out why in a-Si:H. We report simulations on B and P doping of a-Si:H and a-Si. We analyze the Electronic Density of States (EDOS)…
Many cuprate superconductors possess an unusual charge-ordered phase that is characterized by an approximate $d_{x^2-y^2}$ intra-unit cell form factor and a finite modulation wavevector $\bq^\ast$. We study the effects impurities on this…
Nodal-line semimetals are characterized by a kind of topologically nontrivial bulk-band crossing, giving rise to almost flat surface states. Yet, a direct evidence of the surface states is still lacking. Here we study theoretically impurity…
This paper examines the micro-parameters of superconductors. It studies the modulations from weak van der Waals interaction to strong covalence bonding of superconductors. In particular, we studied layered black phosphorus (BP) as a…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
Ingap states are commonly observed in semiconductors and are often well characterized by a hydrogenic model within the effective mass approximation. However, when impurities are strong, they significantly perturb all momentum eigenstates,…
We have performed a systematic angle-resolved photoemission study of chemically substituted cuprates Bi$_{2}$Sr$_{2-x}$Bi$_{x}$CuO$_{6+\delta}$. We observed that the Fermi surface area shrinks linearly with Bi substitution content $x$,…
Magnetic impurities deposited on topological superconductor candidate PbTaSe2 can introduce a non-splitting zero-energy state inside the superconducting gap, which has been proposed as a field-free platform for topological zero modes.…
LiGa$_5$O$_8$ in a spinel type structure has recently been claimed to be an unintentional p-type ultra-wide-band-gap oxide semiconductor. While previous computational work did not yet identify the origin of p-type doping and in fact…
The band bending (BB) effect on the surface of the second-generation topological insulators implies a serious challenge to design transport devices. The BB is triggered by the effective electric field generated by charged impurities close…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning…
Black phosphorus (BP), a layered van der Waals material, reportedly has a band gap sensitive to external perturbations and manifests a Dirac-semimetal phase when its band gap is closed. Previous studies were focused on effects of each…
New generation Indium based lead-free Cs2InAgCl6 is a promising halide material in photovoltaic applications due to its good air stability and non-toxic behavior. But its wide band gap (>3 eV) is not suitable for solar spectrum and hence…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
The incorporation of electrically tunable materials into photonic structures such as waveguides and metasurfaces enables dynamic control of light propagation by an applied potential. While many materials have been shown to exhibit…