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Register a new userInfluence of temperature on the displacement threshold energy in graphene
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The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene the damage is limited to the knock-on process caused by elastic electron-nucleus collisions. This process is determined by the kinetic energy an atom needs to be sputtered, ie, its displacement threshold energy. This is typically assumed to have a fixed value for all electron impacts on equivalent atoms within a crystal. Here we show using density functional tight-binding simulations that the displacement threshold energy is affected by the thermal perturbation of the atoms from their equilibrium positions. We show that this can be accounted for in the estimation of the displacement cross section by replacing the constant threshold value with a distribution. The improved model better describes previous precision measurements of graphene knock-on damage, and should be considered also for other low-dimensional materials.
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Applying external strain is an efficient way to manipulate the site preference of dopants in semiconductors, however, the validity of the previous continuum elastic model for the strain influence on the doping forma- tion energy is still under debate. In this paper, by combining quantum mechanical theoretical analysis and first-principles calculations, we show that if the occupation change of different orbitals caused by the strain is negligible, the continuum elastic model is valid, otherwise it will fail. Our theory is confirmed by first-principles calculation of Mn-doped GaAs system. Moreover, we show that under compressive strain the hole density, thus the Curie temperature TC can increase in Mn-doped spintronic materials.
The industrial realization of graphene has so far been limited by challenges related to the quality, reproducibility, and high process temperatures required to manufacture graphene on suitable substrates. We demonstrate that epitaxial graphene can be grown on transition metal treated 6H-SiC(0001) surfaces, with an onset of graphitization starting around $450-500^circtext{C}$. From the chemical reaction between SiC and thin films of Fe or Ru, $text{sp}^{3}$ carbon is liberated from the SiC crystal and converted to $text{sp}^{2}$ carbon at the surface. The quality of the graphene is demonstrated using angle-resolved photoemission spectroscopy and low-energy electron diffraction. Furthermore, the orientation and placement of the graphene layers relative to the SiC substrate is verified using angle-resolved absorption spectroscopy and energy-dependent photoelectron spectroscopy, respectively. With subsequent thermal treatments to higher temperatures, a steerable diffusion of the metal layers into the bulk SiC is achieved. The result is graphene supported on magnetic silicide or optionally, directly on semiconductor, at temperatures ideal for further large-scale processing into graphene based device structures.
The exciton Wannier equation for graphene is solved for different background dielectric constants. It is shown that freestanding graphene features strong Coulomb effects with a very large exciton binding energy exceeding $3,$eV. A second-order transition to a weak Coulomb regime is found if the effective background dielectric constant exceeds a critical value. All bound-state solutions vanish for epitaxial graphene on a substrate with large background permittivity, such as SiC.
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {delta}-phase, which is the most commonly found phase in newly developed Zr and Al-containing ODS steels. The Threshold displacement energy (Ed) values are determined to be 28 eV for Zr3a primary knock-on atom along [111] direction, 40 eV for Zr18f atoms along [111] direction and 50 eV for Y recoils along [110] direction. Minimum Ed values for O and O atoms are 13 eV and 16 eV respectively. The displacement energies of anions are much smaller compared to cations, thus suggesting that anion disorder is more probable than cation disorder. All directions except the direction in which inherent structural vacancies are aligned, cations tend to occupy another cation site. The threshold displacement energies are larger than that of Y2Ti2O7, the conventional precipitates in Ti containing ODS steels. Due to the partial occupancy of Y and Zr in the 18f position, the antisite formation energy is negligibly small, and it may help the structure to withstand more disorder upon irradiation. These results convey that Zr/Al ODS alloys, which have better corrosion resistance properties compared to the conventional Ti-ODS alloys, may also possess superior radiation resistance.
The linear band dispersion of graphenes bands near the Fermi level gives rise to its unique electronic properties, such as a giant carrier mobility, and this has triggered extensive research in applications, such as graphene field-effect transistors (GFETs). However, GFETs generally exhibit a device performance much inferior compared to the expected one. This has been attributed to a strong dependence of the electronic properties of graphene on the surrounding interfaces. Here we study the interface between a graphene channel and SiO$_{2}$, and by means of photoelectron spectromicroscopy achieve a detailed determination of the course of band alignment at the interface. Our results show that the electronic properties of graphene are modulated by a hydrophilic SiO$_{2}$ surface, but not by a hydrophobic one. By combining photoelectron spectromicroscopy with GFET transport property characterization, we demonstrate that the presence of electrical dipoles in the interface, which reflects the SiO$_{2}$ surface electrochemistry, determines the GFET device performance. A hysteresis in the resistance vs. gate voltage as a function of polarity is ascribed to a reversal of the dipole layer by the gate voltage. These data pave the way for GFET device optimization.
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