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-II
摘要： The basic and the charge density wave (CDW) structures of the monoclinic NbS3-II polymorph were studied by synchrotron x-ray diffraction, ab initio calculations, simulation of electron diffraction patterns, and by atomic-resolution transmission electron and low-temperature scanning tunneling microscopies. It is con?rmed that the basic structure belongs to the space group P 21/m and is described with a unit cell, formed of four pairs of symmetry-related trigonal prismatic (TP) columns [a0 = 0.96509(8) nm, b0 = 0.33459(2) nm, c0 = 1.9850(1) nm, and β0 = 110.695(4)?]. The incommensurate components of the two CDWs, (cid:3)q1 = (0, 0.298, 0) and (cid:3)q2 = (0, 0.352, 0), are related as q1b + 2q2b ≈ 1. Both CDWs form their own modulation patterns with unit cells (am = 2a0, bm = b0/qjb, cm = c0, βm = β0) and are ordered along adjacent isosceles TP columns either pairwise or with both columns modulated by either the (cid:3)q1 or (cid:3)q2 CDW only. The CDWs are ordered according to one of the two possible modulation pattern space groups, Cm or C2/m. If considered as long-period commensurate, the entire modulated structure with both CDWs included is described within experimental error with an enlarged unit cell (a = 2a0, b = 37b0, c = c0, and β = β0) and with all atoms displaced from their average positions in accord with the speci?ed modulation pattern.
关键词： synchrotron x-ray diffraction,ab initio calculations,charge density wave,scanning tunneling microscopy,transmission electron microscopy,NbS3-II
更新于2025-09-09 09:28:46
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Anomalous Photoconduction of Low-Temperature Charge-Density Wave in NbS3-II as a Physical Basis of a Method for Detection of Weak Signals
摘要： The effect of IR radiation on photoconduction of two charge-density waves (CDWs) in the monoclinic phase of quasi-1D conductor NbS3 (NbS3-II) is studied. For the CDW-1 that emerges at a temperature of ТР1 = 360 К, threshold field Et increases with irradiation power W. For CDW-2 that emerges at a temperature of TP2 = 150 K, field Et decreases due to IR irradiation, which proves anomalous character of CDW-2 and indicates direct photoactivation of its sliding. Extremely high sensitivity of the measured signal to IR radiation is obtained using stimulation of the CDW coherence by the microwave field.
关键词： NbS3,microwave field,threshold field,photoconduction,charge-density waves,IR radiation
更新于2025-09-09 09:28:46
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Performance analysis of a substrate-engineered monolayer MoS2 field-effect transistor
摘要： We investigate the impact of different substrates on the performance of a monolayer MoS2 field-effect transistor (FET) by calculating the interface charge density between the MoS2 layer and the substrate using first-principle calculations based on density functional theory to provide details about the overlap of electron orbitals at the interface. The electrical characteristics of the monolayer MoS2 FET are determined by using the extracted interface charge density in numerical simulations. The electron transport behavior of the monolayer MoS2 FET is modeled using the nonequilibrium Green’s function with mode space (NEGF_MS) approach. We study and compare the performance of monolayer MoS2 FETs on different substrates, viz. SiO2, HfSiO4, Si3N4, HfO2, and h-BN. The results reveal that the monolayer MoS2 FET on the h-BN/Si substrate exhibits an on-current of 548 μA/μm and a subthreshold swing of 65 mV/dec.
关键词： Carrier fluctuations,Electron transport,Charge density,NEGF_MS,Monolayer MoS2 FET
更新于2025-09-09 09:28:46
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Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites
摘要： Halide perovskites have demonstrated remarkable performance in optoelectronic applications. Despite extraordinary progress, questions remain about device stability. We report an in-depth computational study of small polaron formation, electronic structure, charge density, and reorganization energies of several experimentally relevant halide perovskites using isolated clusters. Local lattice symmetry, electronic structure, and electron-phonon coupling are interrelated in polaron formation in these materials. To illustrate this, first principles calculations are performed on (MA/Cs/FA)Pb(I/Br)3 and MASnI3. Across the materials studied, electron small polaron formation is manifested by Jahn-Teller like distortions in the central octahedron, with apical PbI bonds expanding significantly more than the equatorial bonds. In contrast, hole polarons cause the central octahedron to uniformly contract. This difference in manifestation of electron and hole polaron formation can be a tool to determine what is taking place in individual systems to systematically control performance. Other trends as the anion and cations are changed, are established for optimization in specific optoelectronic applications.
关键词： optoelectronic applications,reorganization energies,Jahn-Teller distortions,charge density,Halide perovskites,small polaron formation,electronic structure
更新于2025-09-09 09:28:46
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[IEEE 2018 7th Electronic System-Integration Technology Conference (ESTC) - Dresden, Germany (2018.9.18-2018.9.21)] 2018 7th Electronic System-Integration Technology Conference (ESTC) - Ultrafast miniaturized pulsed electron gun for timeresolved surface measurements
摘要： We report the development of an ultrafast miniaturized pulsed electron gun for the implementation of time-resolved low-energy electron diffraction. This electron gun consists of a nanotip photocathode and an einzel lens for beam collimation. Assembly and electrical contacting of the gun is achieved in a multistep process involving photolithography and focused-ion-beam etching. First applications in a backscattering geometry were demonstrated with a temporal resolution of 1 ps at an electron energy of 80 eV.
关键词： Low energy electron diffraction,charge-density wave,time resolved
更新于2025-09-09 09:28:46
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Lattice considerations for the use of an X-band transverse deflecting structure (TDS) at SINBAD, DESY
摘要： An X-band TDS is a well-known device for the characterization of the longitudinal properties of an electron bunch in a linear accelerator. It is planned that a novel X-band TDS with variable polarization will be installed within the next few years at SINBAD, an upcoming accelerator R&D facility at DESY. There are several measurements that can be performed with the TDS, each with specific optics requirements to reach the highest possible resolution and keep induced energy spread to a tolerable level. Quadrupoles will be installed between the TDS and the screen to help satisfy these conditions. In this paper, the requirements for the bunch length measurements, a novel 3D charge density reconstruction technique and slice energy measurements are discussed and some simulation results for the slice energy measurement using example lattices are presented.
关键词： DESY,slice energy measurements,X-band TDS,3D charge density reconstruction,electron bunch,longitudinal properties,SINBAD
更新于2025-09-09 09:28:46
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Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one
摘要： In this present work, we theoretically investigate a novel system 3‐hydroxy‐2‐(5‐(5‐(5‐(3‐hydroxy‐4‐oxo‐4H‐chromen‐2‐yl)thiophen‐2‐yl)thiophen‐2‐yl)thiophen‐2‐yl)‐4H‐chromen‐4‐one (FT) based on density functional theory (DFT) and time‐dependent DFT (TDDFT) methods. Via calculating the reduced density gradient (RDG) versus sign(λ2) ρ, we firstly verify the formation of the dual intramolecular hydrogen bonds (O1─H2···O3 and O4─H5···O6) for FT form in the S0 state. Then comparing the primary structural parameters and corresponding infrared (IR) vibrational spectra involved in hydrogen bonds between S0 and S1 state, we demonstrate that these two intramolecular hydrogen bonds should be strengthened in the S1 state. Insights into the vertical excitation process, our theoretical results reproduced experimental absorption nature, which confirms that the theoretical level (B3LYP/TZVP) is reasonable and effective in this work. And frontier molecular orbitals (MOs) depict the nature of electronically excited state and support the excited‐state intramolecular proton transfer (ESIPT) reaction. According to the calculated results of potential energy curves along stepwise and synergetic O1─H2 and O4─H5 coordinates, we verify that only the excited‐state single‐proton transfer could occur for FT molecule in the S1 state, although it possesses two intramolecular hydrogen bonds. We not only investigate the detail excited‐state behaviors for FT system and elaborate the ESIPT mechanism but also explain previous experimental results.
关键词： charge redistribution,ESIPT,intramolecular hydrogen bond,charge density difference
更新于2025-09-04 15:30:14
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Highly UV sensitive polycrystalline zinc selenide thin film grown by chemical bath deposition technique
摘要： In this communication, we report a significantly high UV sensitivity of polycrystalline zinc selenide thin films prepared by chemical bath deposition technique. A three order of magnitude of photo current to dark current ratio is obtained for the as-deposited film under UV exposure. However, the photosensivity is found to decrease sharply upon open air isochronal annealing of the sample. The variation of the photocurrent to dark current ratio with annealing temperature is attributed to shrinking diameter of nano-wire like structures exhibited by the films, variation of the band gap energy and a decrease in the grain boundary charge density of the material which collectively enhance the free carrier concentration in the band leading to a substantial loss in the photosensitivity of annealed films compared to the as-deposited film.
关键词： ZnSe thin film,UV sensitivity,SEM,Band gap energy,Optical absorption co-efficient,Grain boundary charge density
更新于2025-09-04 15:30:14
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Anisotropic charge density wave in electron-hole double monolayers: Applied to phosphorene
摘要： The possibility of an inhomogeneous charge density wave phase is investigated in a system of two coupled electron and hole monolayers separated by a hexagonal boron nitride insulating layer. The charge-density-wave state is induced through the assumption of negative compressibility of electron/hole gases in a Coulomb drag configuration between the electron and hole sheets. Under equilibrium conditions, we derive analytical expressions for the density oscillation along the zigzag and armchair directions. We find that the density modulation not only depends on the sign of the compressibility but also on the anisotropy of the low-energy bands. Our results are applicable to any two-dimensional system with anisotropic parabolic bands, characterized by different effective masses. For equal effective masses, i.e., isotropic energy bands, our results agree with Hroblak et al. [Phys. Rev. B 96, 075422 (2017)]. Our numerical results are applied to phosphorene.
关键词： phosphorene,electron-hole double monolayers,charge density wave,anisotropic,Coulomb drag
更新于2025-09-04 15:30:14