Statistical learning of materials properties or functions so far starts with a largely silent, nonchallenged step: the choice of the set of descriptive parameters (termed descriptor). However, when the scientific connection between the descriptor and the actuating mechanisms is unclear, the causality of the learned descriptor-property relation is uncertain. Thus, a trustful prediction of new pr...

We derive within the dielectric-continuum model an integral equation that defines interface and confined polar optical-phonon modes in nanocrystals with a wurtzite crystal structure. It is demonstrated theoretically that, while the frequency of confined polar optical phonons in zinc-blende nanocrystals is equal to that of the bulk crystal phonons, the confined polar optical phonons in wurtzite ...

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We attempted to control the incorporation of twin boundaries in self-catalyzed GaAs nanowires (NWs). Self-catalyzed GaAs NWs were grown on a Si substrate under various arsenic pressures using molecular beam epitaxy and the vapor-liquid-solid method. When the arsenic flux is low, wurtzite structures are dominant in the GaAs NWs. On the other hand, zinc blende structures become dominant as the ar...

We demonstrate the growth of defect-free zinc-blende GaAs nanomembranes by molecular beam epitaxy. Our growth studies indicate a strong impact of As4 re-emission and shadowing in the growth rate of the structures. The highest aspect ratio structures are obtained for pitches around 0.7-1 μm and a gallium rate of 1 Å s(-1). The functionality of the membranes is further illustrated by the growth o...

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The O-doped ZnTe (ZnTe! xOx) alloys present induce levels through O doping into the host semiconductor gap. ZnTe usually crystallizes in the zinc-blend structure and ZnO in the wurtzite structure under normal conditions. Therefore two possible ZnTe5 xOx phases may coexist, although in different proportions, depending on experimental growth conditions. We present total energy calculations and an...

We report the spontaneous formation of a GaP fullerene cage in ab initio molecular dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters suggests the stability of heterofullerenes formed by a compound with zinc blende bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, clos...

II-VI semiconductors form an important class of opto-electronic materials. CdSe is a promising material for the fabrication of photovoltaic devices. Polycrystalline CdSe films have been deposited onto ultra clean glass substrates by sintering process. The optical band gap of these films was determined by reflectance measurements in wavelength range 400-850 nm. The band gap of these films was ob...

A highly anisotropic growth morphology is found for heteroepitaxial gallium sesquiselenide (Ga2Se3) on the lattice matched substrate, arsenic-terminated Si(001). Scanning tunneling microscopy of Ga2Se3 films reveals nanoscale, wirelike structures covering the surface in parallel lines, less than 1 nm wide and up to 30 nm long. Core-level photoemission spectroscopy and diffraction reveals the lo...