We present a computational study of spontaneous polarization and piezoelectricity in Sc(x)Al(1-x)N alloys in the compositional range from x = 0 to x = 0.5, obtained in the context of density functional theory and the Berry-phase theory of electric polarization using large periodic supercells. We report composition-dependent values of piezoelectric coefficients e(ij), piezoelectric moduli d(ij) and elastic constants C(ij). The theoretical findings are complemented with experimental measurement of e33 for a series of sputtered ScAlN films carried out with a piezoelectric resonator. The rapid increase with Sc content of the piezoelectric response reported in previous studies is confirmed for the available data. A detailed description of the full methodology required to calculate the piezoelectric properties of ScAlN, with application to other complex alloys, is presented. In particular, we find that the large amount of internal strain present in ScAlN and its intricate relation with electric polarization make configurational sampling and the use of large supercells at different compositions necessary in order to accurately derive the piezoelectric response of the material.

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Surface acoustic wave (SAW) propagation characteristics in a multilayer structure including a piezoelectric aluminum nitride (AlN) thin film and an epitaxial cubic silicon carbide (3C-SiC) layer on a silicon (Si) substrate are investigated by theoretical calculation in this work. Alternating current (ac) reactive magnetron sputtering was used to deposit highly c-axis-oriented AlN thin films, showing the full width at half maximum (FWHM) of the rocking curve of 1.36 • on epitaxial 3C-SiC layers on Si substrates. In addition, conventional two-port SAW devices were fabricated on the AlN/3C-SiC/Si multilayer structure and SAW propagation properties in the multilayer structure were experimentally investigated. The surface wave in the AlN/3C-SiC/Si multilayer structure exhibits a phase velocity of 5528 m s −1 and an electromechanical coupling coefficient of 0.42%. The results demonstrate the potential of AlN thin films grown on epitaxial 3C-SiC layers to create layered SAW devices with higher phase velocities and larger electromechanical coupling coefficients than SAW devices on an AlN/Si multilayer structure. Moreover, the FWHM values of rocking curves of the AlN thin film and 3C-SiC layer remained constant after annealing for 500 h at 540 • C in air atmosphere. Accordingly, the layered SAW devices based on AlN thin films and 3C-SiC layers are applicable to timing and sensing applications in harsh environments.

The reactions in the Si/TaC/Cu and Si/Ta 2 N/Cu metallisation systems were investigated by x-ray diffraction, Rutherford backscattering, scanning electron microscope and the transmission electron microscopy. The results were then combined with the assessed ternary SiTa-C, Ta-C-Cu, Si-Ta-N and Ta-N-Cu phase diagrams. It was found that both barriers ultimately failed due to diffusion of Cu through the barrier and accompanied formation of Cu 3 Si at temperatures higher than 725 °C. However, in the TaC barriers the formation of amorphous TaO x layer with significant amounts of C took place at the TaC/Cu interface already at 600 °C. Similar behaviour at "low" temperatures was also noted in the Ta 2 N barriers.