- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Experimental Observation of Bound States of 2D Dirac Electrons at Surface Steps of the Topological Insulator Bi <sub/>2</sub> Se <sub/>3</sub>
摘要： Topologically protected surface states of three-dimensional topological insulators provide a model framework for studying massless Dirac electrons in two dimensions. Usually a step on the surface of a topological insulator is treated as a scatterer for the Dirac electrons, and the study of its effect is focused on the interference of the incident and scattered electrons. Then a major role plays the warping of the Dirac cone far from the Dirac point. The existence of another significant effect near the Dirac point brought about by the presence of steps is experimentally demonstrated here. Namely the band bending in the vicinity of steps leads to formation of 1D bound states in the corresponding potential wells. The observation of bound states in such potential wells in our scanning tunneling microscopy and spectroscopy investigation of the surface of the topological insulator Bi2Se3 is reported. Numerical simulations support our conclusion and provide a recipe for the identification of such states.
关键词： density of states,Dirac electrons,surface states,edge states,bound states,scanning tunneling microscopy,Bi2Se3,topological insulators,scanning tunneling spectroscopy
更新于2025-09-23 15:23:52
-
Hydrogen reduction characteristics of WO3 based on density functional theory
摘要： The ?rst principle theory in DFT (Density Function Theory) was applied to study the hydrogen adsorption on O-terminated and WO-terminated surface of WO3 (0 0 1). The exploration of the two terminated surfaces structure and hydrogen adsorption characteristics was conducted from the micro-structure point of view. The result indicates that energy of O-terminated surface with enriched oxygen is higher than the WO-terminated surface with less oxygen. The chemical adsorption occurs when the distance between hydrogen molecules and surface atom ranged from 0.6 ? to 0.8 ?, while the physical adsorption occurs when the distance was bigger than 0.8 ?. The energy of hydrogen adsorption on O-terminated surface is lower than energy of hydrogen adsorption on WO-terminated surface, the chemical adsorption of hydrogen is easier to happen compare to physical adsorption. The energy of hydrogen adsorption on O1c on O-terminated surface is lower than energy of hydrogen adsorption on O2c on the same surface. The adsorption of hydrogen not only changes the structure of surfaces of WO3 and cause the conducting electrons jumping into valence band and energy declining but also make a part of electrons in orbit 2p of O to jump into orbit 5p of W.
关键词： Hydrogen adsorption,First principle,Density of states,Reduction,WO3
更新于2025-09-23 15:23:52
-
A 3D metal-organic framework with isophthalic acid linker for photocatalytic properties
摘要： The efficient removal of organic pollutants from wastewater is a hot research topic due to its ecological and environmental importance. Herein, by using the ligand-truncation and functionalization strategy, a Cu(II)-based 3D metal-organic framework [Cu2(L1)?5DMF]n (1) (H4L1 =3,5-di(3,5-dicarboxyphenyl)nitrobenzene), has been designed, prepared and characterized. The single crystal X-ray diffraction results indicates that MOF 1 possess a 3D framework with 1D hexangular channels. The MOF 1 has been used as photocatalyst for the photodegradation of organic dyes viz. methyl violet (MV) and Rhodamine B (Rh B). The photocatalytic results indicated that 1 offered better photocatalysis towards the photodegradation of MV in comparison to Rh B. The probable mechanism for the photocatalytic activity of 1 has been addressed using density of states (DOS) and partial DOS calculations.
关键词： density of states,photocatalysis,Dye,MOF
更新于2025-09-23 15:23:52
-
Electronic and optical properties of double perovskite oxide Pb2ScMO6 (M = Ta, Sb) using a first principles approach
摘要： In this study, the electronic and optical properties of the double perovskite (DP) oxides Pb2ScMO6 (M = Sb, Ta) were systematically investigated using the full-potential linearized augmented plane wave model. Calculations were performed using both the generalized gradient approximation and modified Becke–Johnson potentials. The results showed that the O-atom is responsible for the maxima in the density of states (DOS) in the valence band, whereas the Sc-atom contributes to the maximum DOS in the conduction band. The dielectric constants, absorption coefficients, and reflectivity were also calculated for these systems. The results indicated the presence of wide band gaps in both of these DPs, thereby indicating their insulating semiconducting nature.
关键词： photon energy,energy,dielectric,double perovskite,density of states,band gap
更新于2025-09-23 15:23:52
-
Sharp increase in the density of states in PbTe upon approaching a saddle point in the band structure
摘要： PbTe is a leading mid-range thermoelectric material with a zT that has been enhanced by, amongst other methods, band engineering. Here we present an experimental study of the Hall effect, quantum oscillations, specific heat, and electron microprobe analysis that explores the evolution of the electronic structure of PbTe heavily doped with the 'ideal' acceptor Na up to the solubility limit. We identify two phenomenological changes that onset as the electronic structure deviates from a Kane-type dispersion at around 180 meV; a qualitative change in the field dependence of the Hall effect indicative of an increase in the high-field limit and a change in the Fermiology, and a sharp increase in the density of states as a function of energy. Following consideration of three possible origins for the observed phenomenology we conclude that the most likely source is nonellipsoidicity of the L pocket upon approach to a saddle point in the band structure, which is evidenced directly by our quantum oscillation measurements. Comparison to density functional theory calculations imply that this evolution of the electronic structure may be a key contributor to the large thermopower in PbTe.
关键词： band structure,PbTe,Hall effect,density of states,thermoelectric,quantum oscillations
更新于2025-09-23 15:23:52
-
Effect of Magnesium on Structural and Optical Properties of CaTiO3: A DFT Study
摘要： The electronic bandstructure, optical and structural properties of pure and Mg-doped CaTiO3 are calculated by using first-principle calculation which is based on the density functional theory. The effect of Mg-dopant on the properties of CaTiO3 perovskite explored by using ultra soft pseudo-potential (USP) and generalized gradient approximation (GGA). The incorporation of Mg at Ca site affected the electronic band structure of CaTiO3 meaningfully by introducing new gamma point. The incorporation of Mg increases the band gap from 1.84 eV to 1.92 eV. The partial density of states of pure CaTiO3 changed after doping cleared the effect of dopant on pure system. Optical properties of both the systems are examined which reveals that the absorption edge shifting from 2.1 eV to 2.5 eV indicates a blue shift whereas the refractive index also increases from 2 to 2.4 after doping. Thus Mg-doped CaTiO3 not only affect the optical properties of the system but also make it and appealing candidate for optical devices.
关键词： Refractive index,Doping,Density of states,Oxide Based Perovskite,Optical Properties,Band Gap
更新于2025-09-23 15:22:29
-
Crystalline structure, electronic and lattice-dynamics properties of NbTe2
摘要： Layered-structure materials are currently relevant given their quasi-2D nature. Knowledge of their physical properties is currently of major interest. Niobium ditelluride possesses a monoclinic layered-structure with a distortion in the tellurium planes. This structural complexity has hindered the determination of its fundamental physical properties. In this work, NbTe2 crystals were used to elucidate its structural, compositional, electronic and vibrational properties. These findings have been compared with calculations based on density functional theory. The chemical composition and elemental distribution at the nanoscale were obtained through atom probe tomography. Ultraviolet photoelectron spectroscopy allowed the first determination of the work function of NbTe2. Its high value, 5.32 eV, and chemical stability allow foreseeing applications such as contact in optoelectronics. Raman spectra were obtained using different excitation laser lines: 488, 633, and 785 nm. The vibrational frequencies were in agreement with those determined through density functional theory. It was possible to detect a theoretically-predicted, low-frequency, low-intensity Raman active mode not previously observed. The dispersion curves and electronic band structure were calculated, along with their corresponding density of states. The electrical properties, as well as a pseudo-gap in the density of states around the Fermi energy are characteristics proper of a semi metal.
关键词： Electronic band structure,Ultraviolet photoelectron spectroscopy,Density functional theory,Atom probe tomography,Niobium ditelluride,Layered-structure materials,Raman spectra,Density of states,Semimetal
更新于2025-09-23 15:21:01
-
Non-Lorentzian Local Density of States in Coupled Photonic Crystal Cavities Probed by Near- and Far-Field Emission
摘要： Recent theories proposed a deep revision of the well-known expression for the Purcell factor, with counterintuitive effects, such as complex modal volumes and non-Lorentzian local density of states. We experimentally demonstrate these predictions in tailored coupled cavities on photonic crystal slabs with relatively low optical losses. Near-field hyperspectral imaging of quantum dot photoluminescence is proved to be a direct tool for measuring the line shape of the local density of states. The experimental results clearly evidence non-Lorentzian character, in perfect agreement with numerical and theoretical predictions. Spatial maps with deep subwavelength resolution of the real and imaginary parts of the complex mode volumes are presented. The generality of these results is confirmed by an additional set of far-field and time-resolved experiments in cavities with larger modal volume and higher quality factors.
关键词： non-Lorentzian local density of states,Purcell factor,quantum dot photoluminescence,photonic crystal cavities,near-field hyperspectral imaging
更新于2025-09-23 15:21:01
-
Exploring optical properties of Gd doped zincblende GaN for novel optoelectronic applications (A DFT+U study)
摘要： In current research, we investigate optical properties of Gd doped zincblende GaN using Wien2K code, by employing DFT+U. We consider pure GaN and we dope various Gd concentrations 3.12%, 6.25% and 12.5% into the host GaN lattice while supercell size is kept fixed (1×2×2) for all cases. We elaborate and present a detailed comparison among optical and electronic properties of pure GaN with various Gd concentrations. Interaction of Gd and N atoms and localization of d and f states of dopant are remarked near Fermi level or maxima of valence band. In comparison to pure GaN, absorption spectra for 3.12% Gd concentration shows redshift but for highest Gd concentration (6.25% 12.5%), a blueshift in absorption spectrum is noted. Absorption is pronounced and enhanced in the UV region. Study of optical spectra for various optical properties suggest that Gd:GaN system is mostly suitable for UV optoelectronics. Results for optical properties have great similarity with the existing literature works. Our unprecedented and first ever reported results on optical properties of Gd:GaN system, direct future path of this material for its potential uses in UV optoelectronic, photonic, LEDs, UV sterilization application, photosensors, thermochromic solar cells and biochemical sensing industries.
关键词： optical properties,density of states,DFT calculations,gallium nitride (GaN),Gd doping
更新于2025-09-23 15:19:57
-
First Principle Study of Optical Properties of Cu doped zincblende GaN for Novel Optoelectronic Applications
摘要： Current computational study is focused on calculation of optical properties of Cu doped zincblende GaN system where PBE-GGA approximation is employed in Wien2K code. We consider various Cu concentrations 6.25%, 3.12%, 1.56% corresponding to 1× 1 × 2, 1 × 2 × 2, 2 × 2 × 2 supercell configurations respectively. We substitute one Ga atom with one Cu atom in each concentration and we present a good comparison among optical properties of pure GaN and all Cu concentrations. TDOS and PDOS plots reveal contribution of Ga p-states, N p-states and Cu d-states. Optical absorption shows redshift in comparison to pure GaN and because of interactions of Cu and N atoms, we inspect localized d-states at minima of conduction band or Fermi level. Hence, electro-optical properties of zincblende GaN are enhanced upon addition of impurity (Cu) and the material may potentially be used in photonic, power electronics, solar cells, optoelectronics, UV photodetectors and LEDs.
关键词： Gallium Nitride,DFT calculation,Cu doping,Optical Properties,Density of states
更新于2025-09-23 15:19:57