A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined.
Research on home-based long-term care has centered almost solely on the costs; there has been very little, if any, attention paid to the relative benefits. This study exploits the randomization built into the Cash and Counseling Demonstration and Evaluation program that directly impacted the likelihood of having family involved in home care delivery. Randomization in the trial is used as an instrumental variable for family involvement in care, resulting in a causal estimate of the effect of changing the combination of home health-care providers on health-care utilization and health outcomes of the beneficiary. We find that some family involvement in home-based care significantly decreases health-care utilization: lower likelihood of emergency room use, Medicaid-financed inpatient days, any Medicaid hospital expenditures, and fewer months with Medicaid-paid inpatient use. We find that individuals who have some family involved in home-based care are less likely to have several adverse health outcomes within the first 9 months of the trial, including lower prevalence of infections, bedsores, or shortness of breath, suggesting that the lower utilization may be due to better health outcomes.
Schottky barrier field-effect transistors (SBFETs) based on few and mono layer phosphorene are simulated by the non-equilibrium Green's function formalism. It is shown that scaling down the gate oxide thickness results in pronounced ambipolar I-V characteristics and significant increase of the minimal leakage current. The problem of leakage is especially severe when the gate insulator is thin and the number of layer is large, but can be effectively suppressed by reducing phosphorene to mono or bilayer. Different from two-dimensional graphene and layered dichalcogenide materials, both the ON-current of the phosphorene SBFETs and the metal-semiconductor contact resistance between metal and phosphorene strongly depend on the transport crystalline direction.
In this study, the sol-gel method synthesized the magnetic measurement and analysis of single-phase polycrystalline perovskite DyFe1-xCrxO3 (DFCO). The experimental data were fitted and calculated by a four-sublattice molecular field model. Unlike previous studies, we found that in DyFe1-xCrxO3, the spin of the A-site rare earth ion Dy3+ also changed simultaneously with the spin reorientation of the Fe3+/Cr3+ ions. The effective spin is defined as the projection of the A site's total spin on the B site's spin plane, and the curve of temperature changes is obtained after fitting. With this theory, a very accurate thermomagnetic curve is obtained by fitting. This is convincing and, at the same time, provides a reference for the development of spintronic devices in the future.
Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na2FeSiO4, the crystal structures of which are characterized by a diamond-like Fe-Si network. The Fe-Si network is quite robust against the charge/discharge process, which explains the high structural stability observed in experiment. Using the density functional theory within the GGA+U framework and X-ray diffraction studies, the crystal structures and structural stabilities during the sodium insertion/deinsertion process are systematically investigated. The calculated average deintercalation voltages are in good agreement with the experimental result.
Nanoscale size-effects drastically alter the fundamental properties of semiconductors. Here, we investigate the dominant role of quantum confinement in the field-effect device properties of free-standing InAs nanomembranes with varied thicknesses of 5-50 nm. First, optical absorption studies are performed by transferring InAs "quantum membranes" (QMs) onto transparent substrates, from which the quantized sub-bands are directly visualized. These sub-bands determine the contact resistance of the system with the experimental values consistent with the expected number of quantum transport modes available for a given thickness. Finally, the effective electron mobility of InAs QMs is shown to exhibit anomalous field- and thickness-dependences that are in distinct contrast to the conventional MOSFET models, arising from the strong quantum confinement of carriers. The results provide an important advance towards establishing the fundamental device physics of 2-D semiconductors.
Heterostructures based on layering of two-dimensional (2D) materials such as graphene and hexagonal boron nitride represent a new class of electronic devices. Realizing this potential, however, depends critically on the ability to make high-quality electrical contact. Here, we report a contact geometry in which we metalize only the 1D edge of a 2D graphene layer. In addition to outperforming conventional surface contacts, the edge-contact geometry allows a complete separation of the layer assembly and contact metallization processes. In graphene heterostructures, this enables high electronic performance, including low-temperature ballistic transport over distances longer than 15 micrometers, and room-temperature mobility comparable to the theoretical phonon-scattering limit. The edge-contact geometry provides new design possibilities for multilayered structures of complimentary 2D materials.
Ti and Mn ${\mathrm{L}}_{\mathrm{\ensuremath{\alpha}},\mathrm{\ensuremath{\mathrm{B}}}}$ x-ray fluorescence spectra of ${\mathrm{FeTiO}}_{3}$ and ${\mathrm{KMnO}}_{4}$ were measured with monochromatic photon excitation on selected energies across the ${\mathrm{L}}_{2,3}$ absorption edges. The resulting inelastic x-ray-scattering structures and their changes with varying excitation energies are interpreted within the framework of a localized, many-body approach based on the Anderson impurity model, where the radiative process is characterized by transitions to low-energy interionic-charge-transfer excited states. Sweeping the excitation energy through the metal 2p threshold enhances the fluorescence transitions to the antibonding states pushed out of the band of continuous states due to strong metal 3d--ligand 2p hybridization and matching the low-photon-energy satellites in the spectra. Based on the energy position of these charge-transfer satellites with respect to the recombination peak the effective metal 3d--ligand 2p hybridization strength in the ground state of the system can be estimated directly from the experiment.
This study used O K-, Zn L3-, Zn K-, and Al K-edges x-ray absorption near-edge structure (XANES) and O K-edge x-ray emission spectroscopy (XES) measurements to investigate the electronic structure of transparent Al-doped ZnO (AZO) thin film conductors. The samples were prepared on glass substrates at a low temperature near 77 K by using a standard RF sputtering method. High-purity Ne (5N) was used as the sputtering gas. The crystallography of AZO thin films gradually transformed from the ZnO wurtize structure to an amorphous structure during sample deposition, which suggests the suitability to grow on flexible substrates, eliminating the severe degradation due to fragmentation by repeated bending. The O K- and Zn L3-edges XANES spectra of AZO thin films revealed a decrease in the number of both O 2p and Zn 3d unoccupied states when the pressure of Ne was increased from 5 to 100 mTorr. In contrast, Al K-edges XANES spectra showed that the number of unoccupied states of Al 3p increased in conjunction with the pressure of Ne, indicating an electron transfer from Al to O atoms, and suggesting that Al doping increases the negative effective charge of oxygen ions. XES and XANES spectra of O 2p states at the O K-edge also revealed that Al doping not only raised the conduction-band-minimum, but also increased the valence-band-maximum and the band-gap. The results indicate that the reduction in conductivity of AZO thin films is due to the generation of ionic characters, the increase in band-gap, and the decrease in density of unoccupied states of oxygen.
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