Prestrain Guided Yield of Large Single-Crystal Nickel Foils with High-Index Facets.

Single-crystal metal foils with high-index facets are currently being investigated owing to their potential application in the epitaxial growth of high-quality van der Waals film materials, electrochemical catalysis, gas sensing, and other fields. However, the controllable synthesis of large single-crystal metal foils with high-index facets remains a great challenge because high-index facets with high surface energy are not preferentially formed thermodynamically and kinetically. Herein, single-crystal nickel foils with a series of high-index facets are efficiently prepared by applying prestrain energy engineering technique, with the largest single-crystal foil exceeding 5×8 cm2 in size. In terms of thermodynamics, the internal mechanism of prestrain regulation on the formation of high-index facets is proposed. Molecular dynamics simulation is utilized to replicate and explain the phenomenon of multiple crystallographic orientations resulting from prestrain regulation. Additionally, large-sized and high-quality graphite films are successfully fabricated on single-crystal Ni(012) foils. Compared to the polycrystalline nickel, the graphite/single-crystal Ni(012) foil composites show more than five-fold increase in thermal conductivity, thereby showing great potential applications in thermal management. This study hence presents a novel approach for the preparation of single-crystal nickel foils with high-index facets, which is beneficial for the epitaxial growth of certain two-dimensional materials.

Strong nonlinear optical processes with extraordinary polarization anisotropy in inversion-symmetry broken two-dimensional PdPSe.

Nonlinear optical activities, especially second harmonic generation (SHG), are key phenomena in inversion-symmetry-broken two-dimensional (2D) transition metal dichalcogenides (TMDCs). On the other hand, anisotropic nonlinear optical processes are important for unique applications in nano-nonlinear photonic devices with polarization functions, having become one of focused research topics in the field of nonlinear photonics. However, the strong nonlinearity and strong optical anisotropy do not exist simultaneously in common 2D materials. Here, we demonstrate strong second-order and third-order susceptibilities of 64 pm/V and 6.2×10-19 m2/V2, respectively, in the even-layer PdPSe, which has not been discovered in other common TMDCs (e.g., MoS2). Strikingly, it also simultaneously exhibited strong SHG anisotropy with an anisotropic ratio of ~45, which is the largest reported among all 2D materials to date, to the best of our knowledge. In addition, the SHG anisotropy ratio can be harnessed from 0.12 to 45 (375 times) by varying the excitation wavelength due to the dispersion of χ ( 2 ) values. As an illustrative example, we further demonstrate polarized SHG imaging for potential applications in crystal orientation identification and polarization-dependent spatial encoding. These findings in 2D PdPSe are promising for nonlinear nanophotonic and optoelectronic applications.

Berry Curvature Dipole Induced Giant Mid-Infrared Second-Harmonic Generation in 2D Weyl Semiconductor.

Due to its inversion-broken triple helix structure and the nature of Weyl semiconductor, 2D Tellurene (2D Te) is promising to possess a strong nonlinear optical response in the infrared region, which is rarely reported in 2D materials. Here, a giant nonlinear infrared response induced by large Berry curvature dipole (BCD) is demonstrated in the Weyl semiconductor 2D Te. Ultrahigh second-harmonic generation response is acquired from 2D Te with a large second-order nonlinear optical susceptibility (χ(2) ), which is up to 23.3 times higher than that of monolayer MoS2 in the range of 700-1500 nm. Notably, distinct from other 2D nonlinear semiconductors, χ(2) of 2D Te increases extraordinarily with increasing wavelength and reaches up to 5.58 nm V-1 at ≈2300 nm, which is the best infrared performance among the reported 2D nonlinear materials. Large χ(2) of 2D Te also enables the high-intensity sum-frequency generation with an ultralow continuous-wave (CW) pump power. Theoretical calculations reveal that the exceptional performance is attributed to the presence of large BCD located at the Weyl points of 2D Te. These results unravel a new linkage between Weyl semiconductor and strong optical nonlinear responses, rendering 2D Te a competitive candidate for highly efficient nonlinear 2D semiconductors in the infrared region.

Ferroelectricity and High Curie Temperature in a 2D Janus Magnet.

The breaking of the out-of-plane symmetry makes a two-dimensional (2D) Janus monolayer a new platform to explore the coupling between ferroelectricity and ferromagnetism. Using density functional theory in combination with Monte Carlo simulations, we report a novel phase-switchable 2D multiferroic material VInSe3 with large intrinsic out-of-plane spontaneous electric polarization and a high Curie temperature (Tc). The structural transition energy barrier between the two phases is determined to be 0.4 eV, indicating the switchability of the electric polarizations and the potential ferroelectricity. Carrier doping can boost the Curie temperature above room temperature, attributing to the enhanced magnetic exchange interaction. A transition from the ferromagnetic (FM) state to the antiferromagnetic (AFM) state can be induced by carrier doping in octahedra-VInSe3, while FM coupling is well-preserved in tetrahedron-VInSe3, which can be regulated to be either an XY or Ising magnet at an appropriate carrier concentration. These findings not only enrich the family of high-Tc low-dimensional monolayers but also offer a new direction for the design and multifunctional application of multiferroic materials.

A Two-Dimensional Computer-Aided Design Study of Unclamped Inductive Switching in an Improved 4H-SiC VDMOSFET.

Due to its high thermal conductivity, high critical breakdown electric field, and high power, the silicon carbide (SiC) metal-oxide-semiconductor field-effect transistor (MOSFET) has been generally used in industry. In industrial applications, a common reliability problem in SiC MOSFET is avalanche failure. For applications in an avalanche environment, an improved, vertical, double-diffused MOSFET (VDMOSFET) device has been proposed. In this article, an unclamped inductive switching (UIS) test circuit has been built using the Mixed-Mode simulator in the TCAD simulation software, and the simulation results for UIS are introduced for a proposed SiC-power VDMOSFET by using Sentaurus TCAD simulation software. The simulation results imply that the improved VDMOSFET has realized a better UIS performance compared with the conventional VDMOSFET with a buffer layer (B-VDMOSFET) in the same conditions. Meanwhile, at room temperature, the modified VDMOSFET has a smaller on-resistance (Ron,sp) than B-VDMOSFET. This study can provide a reference for SiC VDMOSFET in scenarios which have high avalanche reliability requirements.

Prediction of the electronic structure of single-walled GeS nanotubes.

The structure and electronic properties of puckered GeS nanotubes have been investigated using first-principles density functional theory calculation. Our results show that both the armchair and zigzag GeS nanotubes are semiconductor materials with an adjustable band gap. The band gap increases gradually with increasing the tube diameter, and slowly converges to the monolayer limit. On the application of strain, the GeS nanotubes provide interesting strain-induced band gap variation. When the compressive strain reached 20%, zigzag GeS nanotubes are completely transformed into armchair GeS nanotubes. In addition, the elastic properties of the relatively stable armchair GeS nanotubes have been studied, the Young's modulus of the armchair (11, 11), (13, 13) and (15, 15) nanotubes were calculated to be 227.488 GPa, 211.888 GPa and 213.920 GPa, respectively. Our work confirms that compared with carbon nanotubes, two-dimensional materials with a puckered structure are easier to realize phase transition by stress.

Integrating ferromagnetism and ferroelectricity in an iron chalcogenide monolayer: a first-principles study.

Two-dimensional (2D) ferro-type materials have received great attention owing to the remarkable polarization effect in optoelectronics and spintronics. Using the first-principles method, the coupling between ferromagnetism and ferroelectricity is investigated in a multiferroic Janus 1T-FeSSe monolayer, which has a strong Stoner ferromagnetic ground state. The magnetic anisotropy energy (MAE) is apparently impacted by the out-of-plane asymmetry donated ferroelectricity, which is reflected by the asymmetry of the Z-MAE image. The easy magnetization axis of Janus FeSSe is the +y axis with a large MAE of 0.59 meV, rooting in unpaired d electrons of Fe atoms. The transformation of band splitting and Fermi surface can be effectively engineered by different magnetic polarization directions. The ferromagnetic (FM) coupling of the FeSSe monolayer is very robust under external strain within the range of -6% to 6%, while the strength of magnetic moment of Fe atoms and polarization are easily strain-engineered, the intrinsic mechanism of which can be elaborated by the GKA rules that depend on angles and distances. This multiferroic FeSSe monolayer provides a new platform for exploring the coupling of 2D ferromagnetism and ferroelectricity and designing low-dimensional multiferroic electronics.

Enhancedd-wave pairing in the two-dimensional Hubbard model with periodically modulated hopping amplitudes.

Utilizing determinant quantum Monte Carlo algorithm, the evolution of thed-wave pairing in the Hubbard model on the square lattice tuned by the periodically modulated hopping amplitudes is studied. The hopping amplitudes are homogeneous in thexˆ-direction, while in theyˆ-direction the hopping amplitudes are modulated with periodP, wherety=t+dt,ty'=t-(P-1)dt, and the modulation periodPequals 2, 3 and 4 lattice spacings. The latter two modulation periods are motivated by the observation of period-3 and period-4 stripe order in cuprate superconductors. For all the periodsP, we find that the modulated hopping inhomogeneity enhances thed-wave pairing and an optimal inhomogeneity exists.

Mechanism for Topology Selection of Isomeric Two-Dimensional Covalent Organic Frameworks.

The mechanism of growth of one of the competitive topologies for covalent organic frameworks with constitutional isomers is poorly understood. Herein, we employ molecular dynamics to study the isoenergetic assembly of the rhombic square (sql) and Kagome lattice (kgm). The concentration, solvent conditions, and the reversibility of chemical reactions are considered by means of an Arrhenius two-state model to describe the reactions. High concentrations and poor solvent both result in sql, agreeing well with recent experiments. Moreover, the high reversibility of reactions gives rise to sql, while the low reversibility leads to kgm, suggesting a new way of regulating the topology. Our analyses support that the nucleation of isomers influenced by experimental conditions is responsible for the selection of topologies, which improves understanding of the control of topology. We also propose a strategy in which a two-step growth can be exploited to greatly improve the crystallinity of kgm.

Quantum Monte Carlo study of the Hubbard model with next-nearest-neighbor hopping t': pairing and magnetism.

Using the finite-temperature determinant quantum Monte Carlo (DQMC) algorithm, we study the pairing symmetries of the Hubbard Hamiltonian with next-nearest-neighbor (NNN) hopping t' on square lattices. By varying the value of t', we find that the d-wave pairing is suppressed by the onset of t', while the p + ip-wave pairing tends to emerge for low electron density and t' around -0.7. Together with the calculation of the anti-ferromagnetic and ferromagnetic spin correlation function, we explore the relationship between anti-ferromagnetic order and the d-wave pairing symmetry, and the relationship between ferromagnetic order and the p + ip-wave pairing symmetry. Our results may be useful for the exploration of the mechanism of the electron pairing symmetries, and for the realization of the exotic p + ip-wave superconductivity.

Study on the Microstructure of Polyether Ether Ketone Films Irradiated with 170 keV Protons by Grazing Incidence Small Angle X-ray Scattering (GISAXS) Technology.

Polyether ether ketone (PEEK) films irradiated with 170 keV protons were calculated by the stopping and ranges of ions in matter (SRIM) software. The results showed that the damage caused by 170 keV protons was only several microns of the PEEK surface, and the ionization absorbed dose and displacement absorbed dose were calculated. The surface morphology and roughness of PEEK after proton irradiation were studied by atomic force microscope (AFM). GISAXS was used to analyze the surface structural information of the pristine and irradiated PEEK. The experimental results showed that near the surface of the pristine and irradiated PEEK exists a peak, and the peak gradually disappeared with the increasing of the angles of incidence and the peak changed after irradiation, which implies the 170 keV protons have an effect on PEEK structure. The influences of PEEK irradiated with protons on the melting temperature and crystallization temperature was investigated by differential scanning calorimetry (DSC). The DSC results showed that the crystallinity of the polymer after irradiation decreased. The structure and content of free radicals of pristine and irradiated PEEK were studied by Fourier transform infrared spectroscopy (FTIR) and electron paramagnetic resonance (EPR). The stress and strain test results showed that the yield strength of the PEEK irradiated with 5 × 1015 p/cm2 and 1 × 1016 p/cm2 was higher than the pristine, but the elongation at break of the PEEK irradiated with 5 × 1015 p/cm2 and 1 × 1016 p/cm2 decreased obviously.

PN/PAs-WSe2 van der Waals heterostructures for solar cell and photodetector.

By first-principles calculations, we investigate the geometric stability, electronic and optical properties of the type-II PN-WSe2 and type-I PAs-WSe2 van der Waals heterostructures(vdWH). They are p-type semiconductors with indirect band gaps of 1.09 eV and 1.08 eV based on PBE functional respectively. By applying the external gate field, the PAs-WSe2 heterostructure would transform to the type-II band alignment from the type-I. With the increasing of magnitude of the electric field, two heterostructures turn into the n-type semiconductors and eventually into metal. Especially, PN/PAs-WSe2 vdWH are both high refractive index materials at low frequencies and show negative refractive index at high frequencies. Because of the steady absorption in ultraviolet region, the PAs-WSe2 heterostructure is a highly sensitive UV detector material with wide spectrum. The type-II PN-WSe2 heterostructure possesses giant and broadband absorption in the near-infrared and visible regions, and its solar power conversion efficiency of 13.8% is higher than the reported GaTe-InSe (9.1%), MoS2/p-Si (5.23%) and organic solar cells (11.7%). It does project PN-WSe2 heterostructure a potential for application in excitons-based solar cells.

Modulation of the electronic band structure of silicene by polar two-dimensional substrates.

Using the density functional theory (DFT) calculations, we find that  Janus group-III chalcogenide monolayers can serve as a suitable substrate for silicene, and the Dirac electron band properties of silicene are also fully preserved. The maximum opened band gap can reach 179 meV at the Dirac point due to the interaction of silicene and the polar two-dimensional (2D) substrate. In addition, the electronic band structure of the heterostructure can be modulated by applying an electric field where its predicted band gap increases or decreases according to the direction of the applied external electric field. Furthermore, an insight into the electron structures can be understood by analyzing the electron energy-loss (EEL) spectra. From these results, we also predict that heterostructures with polar 2D substrates have broad application prospects in multi-functional devices. Besides, Janus group-III chalcogenide monolayers can be used as good substrates for growing silicene and the modulation of the electronic structure can also be applied to nanodevices and optoelectronic devices.

Coherent Manipulation with Resonant Excitation and Single Emitter Creation of Nitrogen Vacancy Centers in 4H Silicon Carbide.

Silicon carbide (SiC) has become a key player in the realization of scalable quantum technologies due to its ability to host optically addressable spin qubits and wafer-size samples. Here, we have demonstrated optically detected magnetic resonance (ODMR) with resonant excitation and clearly identified the ground state energy levels of the NV centers in 4H-SiC. Coherent manipulation of NV centers in SiC has been achieved with Rabi and Ramsey oscillations. Finally, we show the successful generation and characterization of single nitrogen vacancy (NV) center in SiC employing ion implantation. Our results highligh the key role of NV centers in SiC as a potential candidate for quantum information processing.

Enhanced Shift Currents in Monolayer 2D GeS and SnS by Strain-Induced Band Gap Engineering.

Group IV monochalcogenides exhibit spontaneous polarization and ferroelectricity, which are important in photovoltaic materials. Since strain engineering plays an important role in ferroelectricity, in the present work, the effect of equibiaxial strain on the band structure and shift currents in monolayer two-dimensional (2D) GeS and SnS has systematically been investigated using the first-principles calculations. The conduction bands of those materials are more responsive to strain than the valence bands. Increased equibiaxial compressive strain leads to a drastic reduction in the band gap and finally the occurrence of phase transition from semiconductor to metal at strains of -15 and -14% for GeS and SnS, respectively. On the other hand, tensile equibiaxial strain increases the band gap slightly. Similarly, increased equibiaxial compressive strain leads to a steady almost four times increase in the shift currents at a strain of -12% with direction change occurring at -8% strain. However, at phase transition from semiconductor to metal, the shift currents of the two materials completely vanish. Equibiaxial tensile strain also leads to increased shift currents. For SnS, shift currents do not change direction, just as the case of GeS at low strain; however, at a strain of +8% and beyond, direction reversal of shift currents beyond the band gap in GeS occur.

Low Dielectric Constant Polyimide Obtained by Four Kinds of Irradiation Sources.

Irradiation is a good modification technique, which can be used to modify the electrical properties, mechanical properties, and thermal properties of polymer materials. The effects of irradiation on the electrical properties, mechanical properties, and structure of polyimide (PI) films were studied. PI films were irradiated by a 1 MeV electron, 3 MeV proton, 10 MeV proton, and 25 MeV carbon ion. Dielectric constant, dielectric loss, and resistance measurements were carried out to evaluate the changes in the electrical properties; moreover, the mechanical properties of the pristine and irradiated PI were analyzed by the tensile testing system. The irradiation induced chemical bonds and free radicals changes of the PI films were confirmed by the Fourier transform infrared (FTIR) spectra, X-ray photoelectron spectroscopy (XPS), and electron paramagnetic resonance (EPR). The dielectric constant of the PI films decreases with the increase of fluences by the four kinds of irradiation sources.

Spontaneous dewetting of a hydrophobic micro-structured surface.

Inspired by recent experimental observations and natural phenomena that spontaneous dewetting transition occurs on a hydrophobic micro-structured surface, a thermodynamic model of a condensed water droplet on a micro-pillar arrayed surface is established in order to disclose the mechanical mechanism. Based on a general model of an arbitrary-shaped micro-structured surface, surfaces with conical, rectangular and parabolic micro-pillars are investigated. A critical water droplet volume is found, beyond which dewetting transition can be realized. The effect of the micro-pillar's size and intrinsic contact angle on the free energy difference and critical water droplet volume are further studied. The theoretical model may provide a possible explanation for the abnormal Wenzel wetting state of condensed water droplets on lotus leaves and the anti-fogging behavior of a mosquito's compound eyes. The present results should be very useful for the biomimetic design of functional dewetting surfaces in practical applications.

Ultra-fast annealing manipulated spinodal nano-decomposition in Mn-implanted Ge.

In the present work, millisecond-range flash lamp annealing is used to recrystallize Mn-implanted Ge. Through systematic investigations of structural and magnetic properties, we find that the flash lamp annealing produces a phase mixture consisting of spinodally decomposed Mn-rich ferromagnetic clusters within a paramagnetic-like matrix with randomly distributed Mn atoms. Increasing the annealing energy density from 46, via 50, to 56 J cm-2 causes the segregation of Mn atoms into clusters, as proven by transmission electron microscopy analysis and quantitatively confirmed by magnetization measurements. According to x-ray absorption spectroscopy, the dilute Mn ions within Ge are in d 5 electronic configuration. This Mn-doped Ge shows paramagnetism, as evidenced by the unsaturated magnetic-field-dependent x-ray magnetic circular dichroism signal. Our study reveals how spinodal decomposition occurs and influences the formation of ferromagnetic Mn-rich Ge-Mn nanoclusters.

3D Numerical Simulation of a Z Gate Layout MOSFET for Radiation Tolerance.

In this paper, for the first time, an n-channel metal-oxide-semiconductor field-effect transistor (NMOSFET) layout with a Z gate and an improved total ionizing dose (TID) tolerance is proposed. The novel layout can be radiation-hardened with a fixed charge density at the shallow trench isolation (STI) of 3.5 × 1012 cm-2. Moreover, it has the advantages of a small footprint, no limitation in W/L design, and a small gate capacitance compared with the enclosed gate layout. Beside the Z gate layout, a non-radiation-hardened single gate layout and a radiation-hardened enclosed gate layout are simulated using the Sentaurus 3D technology computer-aided design (TCAD) software. First, the transfer characteristics curves (Id-Vg) curves of the three layouts are compared to verify the radiation tolerance characteristic of the Z gate layout; then, the threshold voltage and the leakage current of the three layouts are extracted to compare their TID responses. Lastly, the threshold voltage shift and the leakage current increment at different radiation doses for the three layouts are presented and analyzed.

Bright room temperature single photon source at telecom range in cubic silicon carbide.

Single-photon emitters (SPEs) play an important role in a number of quantum information tasks such as quantum key distributions. In these protocols, telecom wavelength photons are desired due to their low transmission loss in optical fibers. In this paper, we present a study of bright single-photon emitters in cubic silicon carbide (3C-SiC) emitting in the telecom range. We find that these emitters are photostable and bright at room temperature with a count rate of ~ MHz. Altogether with the fact that SiC is a growth and fabrication-friendly material, our result may be relevant for future applications in quantum communication technology.