Transparent conducting oxides for active hybrid metamaterial devices

We present here a study of the combined nonlinear response of plasmonic antenna—transparent conducting oxide hybrids for activation of metamaterial devices. Nanoantenna layers consisting of randomly positioned gold nanodisk dimers are fabricated using hole-mask lithography. The nanoantenna layers are covered with a 20 nm thin layer of transparent conducting oxide (TCO). We investigate the response of atomic layer deposited aluminum-doped zinc oxide (AZO) next to indium–tin oxide (ITO) produced using sputter coating. We show that our results are in agreement with the hypothesis of fast electron-mediated cooling, facilitated by the Ohmic interface between the gold nanodisks and the TCO substrate, which appears a universal mechanism for providing a new hybrid functionality to active metamaterial device

Structural and electronic properties of SrZrO3 and Sr(Ti,Zr) O3 alloys

Using hybrid density functional calculations, we study the electronic and structural properties of SrZrO3 and ordered Sr(Ti,Zr)O3 alloys. Calculations were performed for the ground-state orthorhombic (Pnma) and high-temperature cubic (Pm3m) phases of SrZrO3. The variation of the lattice parameters and band gaps with Ti addition was studied using ordered SrTixZr1-xO3 structures with x=0, 0.25, 0.5, 0.75, and 1. As Ti is added to SrZrO3, the lattice parameter is reduced and closely follows Vegard's law. On the other hand, the band gap shows a large bowing and is highly sensitive to the Ti distribution. For x=0.5, we find that arranging the Ti and Zr atoms into a 1×1SrZrO3/SrTiO3 superlattice along the [001] direction leads to interesting properties, including a highly dispersive single band at the conduction-band minimum (CBM), which is absent in both parent compounds, and a band gap close to that of pure SrTiO3. These features are explained by the splitting of the lowest three conduction-band states due to the reduced symmetry of the superlattice, lowering the band originating from the in-plane Ti 3dxy orbitals. The lifting of the t2g orbital degeneracy around the CBM suppresses scattering due to electron-phonon interactions. Our results demonstrate how short-period SrZrO3/SrTiO3 superlattices could be exploited to engineer the band structure and improve carrier mobility compared to bulk SrTiO3

Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films.

The discovery of topological insulators, materials with bulk band gaps and protected cross-gap surface states in compounds such as Bi2Se3, has generated much interest in identifying topological surface states (TSSs) in other classes of materials. In particular, recent theoretical calculations suggest that TSSs may be found in half-Heusler ternary compounds. If experimentally realizable, this would provide a materials platform for entirely new heterostructure spintronic devices that make use of the structurally identical but electronically varied nature of Heusler compounds. Here we show the presence of a TSS in epitaxially grown thin films of the half-Heusler compound PtLuSb. Spin- and angle-resolved photoemission spectroscopy, complemented by theoretical calculations, reveals a surface state with linear dispersion and a helical tangential spin texture consistent with previous predictions. This experimental verification of topological behaviour is a significant step forward in establishing half-Heusler compounds as a viable material system for future spintronic devices

Sources of electrical conductivity in SnO₂

SnO2 is widely used as a transparent conductor and sensor material. Better understanding and control of its conductivity would enhance its performance in existing applications and enable new ones, such as in light emitters. Using density functional theory, we show that the conventional attribution of n-type conductivity to intrinsic point defects is incorrect. Unintentional incorporation of hydrogen provides a consistent explanation of experimental observations. Most importantly, we find that SnO2 offers excellent prospects for p-type doping by incorporation of acceptors on the Sn site. Specific strategies for optimizing acceptor incorporation are presented

Effects of strain on the band structure of group-III nitrides

We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN) in the wurtzite phase. The calculations are based on density functional theory (DFT) with band-gap-corrected approaches including hybrid functional (HSE) and quasiparticle G0W0 methods. We study strain effects under realistic strain conditions, hydrostatic pressure and biaxial stress. The strain-induced modification of the band structures is found to be nonlinear; transition energies and crystal-field splittings show a strong nonlinear behavior under biaxial stress. For the linear regime around the experimental lattice parameters, we present a complete set of deformation potentials (acz, act, D1, D2, D3, D4, D5, D6) that allows us to predict the band positions of group-III nitrides and their alloys (InGaN and AlGaN) under realistic strain conditions. The benchmarking G0W0 results for GaN agree well with the HSE data and indicate that HSE provides an appropriate description for the band structures of nitrides. We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN). We quantify the nonlinearity of strain effects by introducing a set of bowing parameters. We apply the calculated deformation potentials to the prediction of strain effects on transition energies and valence-band structures of InGaN alloys and quantum wells grown on GaN, in various orientations (including c-plane, m-plane, and semipolar). The calculated band gap bowing parameters including the strain effect for c-plane InGaN agrees well with the results obtained by hybrid functional alloy calculations. For semipolar InGaN QWs grown in (20\overline 2 1), (30\overline 3 1), and (30\overline 3 \overline 1) orientations, our calculated deformation potentials have provided results for polarization ratios in good agreement with the experimental observations, providing further confidence in the accuracy of our values

Impact of electric-field dependent dielectric constants on two-dimensional electron gases in complex oxides

High-density two-dimensional electron gas (2DEG) can be formed at complex oxide interfaces such as SrTiO3/GdTiO3 and SrTiO3/LaAlO3. The electric field in the vicinity of the interface depends on the dielectric properties of the material as well as on the electron distribution. However, it is known that electric fields can strongly modify the dielectric constant of SrTiO3 as well as other complex oxides. Solving the electrostatic problem thus requires a self-consistent approach in which the dielectric constant varies according to the local magnitude of the field. We have implemented the field dependence of the dielectric constant in a Schrodinger-Poisson solver in order to study its effect on the electron distribution in a 2DEG. Using the SrTiO3/GdTiO3 interface as an example, we demonstrate that including the field dependence results in the 2DEG being confined closer to the interface compared to assuming a single field-independent value for the dielectric constant. Our conclusions also apply to SrTiO3/LaAlO3 as well as other similar interfaces