[en] We present theoretical and experimental results on the bonding and structural characteristics of AlN:Ag thin film nanocomposites obtained by means of density functional theory (DFT) computations, high resolution transmission electron microscopy (HRTEM) observations, Auger electron spectroscopy (AES), and x-ray diffraction (XRD) measurements. From the theoretical calculations it was determined that the presence of the Ag substitutional of N or Al atoms affects the electronic density of states (EDOS) of the resulting systems. In particular, occupied energy states are introduced (between others) that lie within the energy gap of the AlN matrix due to Ag-d, Al-p (accompanied with a charge transfer from Al to Ag), Ag-p, and N-p hybridizations, respectively. The effect is predicted to be even more pronounced in the case of Ag nanoparticle inclusions affecting the EDOS of the composite system. These predictions were verified by the HRTEM images that gave unequivocal evidence for the presence and stability of Ag nanoparticles in the AlN matrix. In addition, the AES data suggested a metal-metal (Ag-Al) bonding preference, while the XRD patterns revealed that the atomic Ag dispersions in the AlN thin films results in a small elongation of the Wurtzite lattice, which is in agreement with the DFT predictions. These results may useful in tailoring the electronic response of AlN-based systems and the design of devices for various opto-electronic applications.

[en] Tantalum nitride is an interesting solid with exceptional properties and it might be considered as a representative model system of the d³s² transition metal nitrides. In this work highly textured, stoichiometric, rocksalt TaN(111) films have been grown on Si(100) by pulsed laser deposition. The films were under a triaxial stress, which has been determined by the sin² ψ method. The stress-free lattice parameter was found to be 0.433±0.001 nm, a value which has been also determined by ab initio calculations within the local spin density approximation. The optical properties of TaN have been studied using spectroscopic ellipsometry and detailed band structure calculations. The electron conductivity of TaN is due to the Ta 5dt_2g band that intercepts the Fermi level and is the source of intraband absorption. The plasma energies of fully dense rocksalt TaN were found to be 9.45 and 9.7 eV based on the experimental results and ab initio calculations, respectively. Additional optical absorption bands were also observed around 1.9 and 7.3 eV and attributed to be due to crystal field splitting of the Ta 5d band (t_2g→e_g transition) and the N p→Ta d interband transition, respectively

[en] We present results on the stability and tailoring of the cell size of conducting δ-Ti_xTa_1-xN obtained by film growth and ab initio calculations. Despite the limited solubility of Ta in Ti, we show that TiN and TaN are soluble due to the hybrization of the d and sp electrons of the metal and N, respectively, that stabilizes the ternary system to the rocksalt structure. The stress-free cell sizes follow the Vegard's rule; nevertheless, process-dependent stresses expand the cell size of the as-grown films. The electronic properties of δ-Ti_xTa_1-xN films (ρ=180 Ω cm) are similar to those of TiN and TaN