The phase stability and mechanical properties of wurtzite (w)-Zr0.25Al0.75N/cubic (c)-TiN and w-Zr0.25Al0.75N/c-ZrN multilayers grown by arc evaporation are studied. Coherent interfaces with an orientation relation of c-TiN (111)[1-10]ǀ ǀ w-ZrAlN (0001)[11-20] form between ZrAlN and TiN sublayers during growth of the w-ZrAlN/c-TiN multilayer. During annealing at 1100 °C a c-Ti(Zr)N phase forms ...

We report the fabrication of quantum wells in ZnO nanowires (NWs) by a crystal phase engineering approach. Basal plane stacking faults (BSFs) in the wurtzite structure can be considered as a minimal segment of zinc blende. Due to the existing band offsets at the wurtzite (WZ)/zinc blende (ZB) material interface, incorporation of a high density of BSFs into ZnO NWs results in type II band alignm...

Recently, ZnS quantum dots have attracted a lot of attention since they can be a suitable alternative for cadmium-based quantum dots, which are known to be highly carcinogenic for living systems. However, the structural stability of nanocrystalline ZnS seems to be a challenging issue since ZnS nanoparticles have the potential to undergo uncontrolled structural change at room temperature. Using ...

Molecular dynamics simulations using a recently developed Ga-N Tersoff type bond order interatomic potential have been used to investigate the growth mechanisms of 0001 wurtzite GaN films from thermalized atomic gallium and nitrogen fluxes. The crystallinity and stoichiometry of the deposited wurtzite lattice structures were determined as a function of growth temperature and N:Ga flux ratio. Th...

We investigate the crystallographic and electronic properties of wurtzite Cr-doped AlN (AlCrN) films (Cr ≤12.0%) that absorb visible light. We confirmed that the films consist of wurtzite columnar single crystals that are densely packed, c-axis oriented, and exhibit a random rotation along the a-axis in plane by using transmission electron microscopy. The oxidation state of Cr was found to be 3...

For wurtzite structures that have noncentral symmetry, such as ZnO, GaN and InN, a piezoelectric potential (piezopotential) is created in the crystal by applying a strain. Owing to the semiconducting and piezoelectric properties of the wurtzite family, the strain-created inner-crystal piezopotential can serve as a “gate voltage” that can effectively tune/control the charge transport across an i...

Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the selfconsistent field part of the calculations, the Hartree-Fock program Crystal has been used. Correlation contributions are evaluated using the coupledcluster approach with single and double excitations. This is done by means of increments derived for lo...

A new wurtzite phase Cu(2)ZnSnS(4) was discovered and the corresponding nanocrystals have been successfully synthesized. They have been characterized in detail and showed the photoelectric response, which demonstrated their potential in the application of photovoltaic devices.

First-principles computations have been preformed to investigate the stability of one-dimensional (1D) crystalline nanowires, faceted nanotubes, and conventional single-walled nanotubes (SWNTs) with various sizes, as well as the two-dimensional infinitely single layers for several wurtzite materials. Regardless of the diameters, the SWNTs are more stable than sp(3)-dominated faceted nanotubes a...