Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods.

The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and electronic features of immiscible semiconductor systems at the nanometer scale, we advance DFT-based procedures for computation of the parameters necessary for PFM simulation runs, namely, interfacial energies and diffusion coefficients. The developed DFT procedures conform to experimental self-induced InAlN NRs' concerning phase-separation, core/shell interface, morphology, and composition. Finally, we infer the prospects for the transferability of the coupled DFT-PFM simulation approach to a wider range of nanostructured semiconductor materials.

III-Nitride Magnetron Sputter Epitaxy on Si: Controlling Morphology, Crystal Quality, and Polarity Using Al Seed Layers.

Group III-nitride semiconductors have been subject of intensive research, resulting in the maturing of the material system and adoption of III-nitrides in modern optoelectronics and power electronic devices. Defined film polarity is an important aspect of III-nitride epitaxy as the polarity affects the design of electronic devices. Magnetron sputtering is a novel approach for cost-effective epitaxy of III-nitrides nearing the technological maturity needed for device production; therefore, control of film polarity is an important technological milestone. In this study, we show the impact of Al seeding on the AlN/Si interface and resulting changes in crystal quality, film morphology, and polarity of GaN/AlN stacks grown by magnetron sputter epitaxy. X-ray diffraction measurements demonstrate the improvement of the crystal quality of the AlN and subsequently the GaN film by the Al seeding. Nanoscale structural and chemical investigations using scanning transmission electron microscopy reveal the inversion of the AlN film polarity. It is proposed that N-polar growth induced by Al seeding is related to the formation of a polycrystalline oxygen-rich AlN interlayer partially capped by an atomically thin Si-rich layer at the AlN/Si interface. Complementary aqueous KOH etch studies of GaN/AlN stacks demonstrate that purely metal-polar and N-polar layers can be grown on a macroscopic scale by controlling the amount of Al seeding.

Morphology of Buried Interfaces in Ion-Assisted Magnetron Sputter-Deposited 11B4C-Containing Ni/Ti Multilayer Neutron Optics Investigated by Grazing-Incidence Small-Angle Scattering.

Multilayer neutron optics require precise control of interface morphology for optimal performance. In this work, we investigate the effects of different growth conditions on the interface morphology of Ni/Ti-based multilayers, with a focus on incorporating low-neutron-absorbing 11B4C and using different ion assistance schemes. Grazing-incidence small-angle X-ray scattering was used to probe the structural and morphological details of buried interfaces, revealing that the layers become more strongly correlated and the interfaces form mounds with increasing amounts of 11B4C. Applying high flux ion assistance during growth can reduce mound formation but lead to interface mixing, while a high flux modulated ion assistance scheme with an initial buffer layer grown at low ion energy and the top layer at higher ion energy prevents intermixing. The optimal condition was found to be adding 26.0 atom % 11B4C combined with high flux modulated ion assistance. A multilayer with a period of 48.2 Å and 100 periods was grown under these conditions, and coupled fitting to neutron and X-ray reflectivity data revealed an average interface width of only 2.7 Å, a significant improvement over the current state-of-the-art commercial Ni/Ti multilayers. Overall, our study demonstrates that the addition of 11B4C and the use of high flux modulated ion assistance during growth can significantly improve the interface morphology of Ni/Ti multilayers, leading to improved neutron optics performance.

Reflective, polarizing, and magnetically soft amorphous neutron optics with 11B-enriched B4C.

The utilization of polarized neutrons is of great importance in scientific disciplines spanning materials science, physics, biology, and chemistry. However, state-of-the-art multilayer polarizing neutron optics have limitations, particularly low specular reflectivity and polarization at higher scattering vectors/angles, and the requirement of high external magnetic fields to saturate the polarizer magnetization. Here, we show that, by incorporating 11B4C into Fe/Si multilayers, amorphization and smooth interfaces can be achieved, yielding higher neutron reflectivity, less diffuse scattering, and higher polarization. Magnetic coercivity is eliminated, and magnetic saturation can be reached at low external fields (>2 militesla). This approach offers prospects for substantial improvement in polarizing neutron optics with nonintrusive positioning of the polarizer, enhanced flux, increased data accuracy, and further polarizing/analyzing methods at neutron scattering facilities.

Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G0W0 and BSE methods.

Currently, self-induced InAlN core-shell nanorods enjoy an advanced stage of accumulation of experimental data from their growth and characterization as well as a comprehensive understanding of their formation mechanism by the ab initio modeling based on Synthetic Growth Concept. However, their electronic and optical properties, on which most of their foreseen applications are expected to depend, have not been investigated comprehensively. GW and the Bethe-Salpeter equation (BSE) are regarded as the state-of-the-art ab initio methodologies to study these properties. However, one of the major drawbacks of these methods is the computational cost, much higher than density-functional theory (DFT). Therefore, in many applications, it is highly desirable to answer the question of how well approaches based on DFT, such as e.g. the local density approximation (LDA), LDA-1/2, the modified Becke-Johnson (mBJ) and the Heyd-Scuseria-Ernzerhof (HSE06) functionals, can be employed to calculate electronic and optical properties with reasonable accuracy. In the present paper, we address this question, investigating how effective the DFT-based methodologies LDA, LDA-1/2, mBJ and HSE06 can be used as approximate tools in studies of the electronic and optical properties of scaled down models of core-shell InAlN nanorods, thus, avoiding GW and BSE calculations.

Self-Induced Core-Shell InAlN Nanorods: Formation and Stability Unraveled by Ab Initio Simulations.

By addressing precursor prevalence and energetics using the DFT-based synthetic growth concept (SGC), the formation mechanism of self-induced InAlN core-shell nanorods (NRs) synthesized by reactive magnetron sputter epitaxy (MSE) is explored. The characteristics of In- and Al-containing precursor species are evaluated considering the thermal conditions at a typical NR growth temperature of around 700 °C. The cohesive and dissociation energies of In-containing precursors are consistently lower than those of their Al-containing counterparts, indicating that In-containing precursors are more weakly bonded and more prone to dissociation. Therefore, In-containing species are expected to exhibit lower abundance in the NR growth environment. At increased growth temperatures, the depletion of In-based precursors is even more pronounced. A distinctive imbalance in the incorporation of Al- and In-containing precursor species (namely, AlN/AlN+, AlN2/AlN2 +, Al2N2/Al2N2 +, and Al2/Al2 + vs InN/InN+, InN2/InN2 +, In2N2/In2N2 +, and In2/In2 +) is found at the growing edge of the NR side surfaces, which correlates well with the experimentally obtained core-shell structure as well as with the distinctive In-rich core and vice versa for the Al-rich shell. The performed modeling indicates that the formation of the core-shell structure is substantially driven by the precursors' abundance and their preferential bonding onto the growing edge of the nanoclusters/islands initiated by phase separation from the beginning of the NR growth. The cohesive energies and the band gaps of the NRs show decreasing trends with an increment in the In concentration of the NRs' core and with an increment in the overall thickness (diameter) of the NRs. These results reveal the energy and electronic reasons behind the limited growth (up to ∼25% of In atoms of all metal atoms, i.e., In x Al1-x N, x ∼ 0.25) in the NR core and may be qualitatively perceived as a limiting factor for the thickness of the grown NRs (typically <50 nm).

Physical literacy in Europe: The current state of implementation in research, practice, and policy.

Background/objective: The holistic concept of physical literacy (PL) embraces different person-centered qualities (physical, cognitive, affective/psychological) necessary to lead physically active lifestyles. PL has recently gained increasing attention globally and Europe is no exception. However, scientific endeavors summarizing the current state of PL in Europe are lacking. Therefore, the goal of this study was to comprehensively assess and compare the implementation of PL in research, policy, and practice across the continent. Methods: We assembled a panel of experts representing 25 European countries. Employing a complementary mixed-methods design, the experts first prepared reviews about the current state of PL in their countries (categories: research, practice/policy). The reviews underwent comparative document analysis, ensuring a transnational four-eyes principle. For re-validation purposes, the representatives completed a quantitative survey with questions reflecting the inductive themes from the document analysis. Results: The document analysis resulted in ten disjunct themes (related to "concept", "research", "practice/policy", "future/prospect") and yielded a heterogenous PL situation in Europe. The implementation state was strongly linked to conceptual discussions (e.g., existence of competing approaches), linguistic issues (e.g., translations), and country-specific traditions. Despite growing scholarly attention, PL hesitantly permeates practice and policy in most countries. Nevertheless, the experts largely anticipate increasing popularity of PL for the future. Conclusion: Despite the heterogeneous situation across Europe, the analysis has uncovered similarities among the countries, such as the presence of established yet not identical concepts. Research should intensify academic activities (conceptual-linguistic elaborations, empirical work) before PL may gain further access into practical and political spheres in the long term.

Composition-dependent photoconductivities in indium aluminium nitride nanorods grown by magnetron sputter epitaxy.

Photoconduction (PC) properties were investigated for ternary indium aluminium nitride (In x Al1-x N) nanorods (NRs) with different indium compositions (x) from 0.35 to 0.68, as grown by direct-current reactive magnetron sputter epitaxy. Cross-sectional scanning transmission electron microscopy (STEM) reveals single-crystal quality of the vertically aligned In x Al1-x N NRs. Single-rod photodetector devices with good ohmic contacts were fabricated using the focused-ion-beam technique (FIB), where the In-rich In0.68Al0.32N NR exhibits an optimal photocurrent responsivity of 1400 A W-1 and photoconductive gain of 3300. A transition from a positive photoresponse to a negative photoresponse was observed, while increasing the In composition x from 0.35 to 0.57. The negative PC was further enhanced by increasing x to 0.68. A model based on the coexistence and competition of deep electron trap states and recombination centers was proposed to explain the interesting composition-dependent PC in these ternary III-nitride 1D nanostructures.

Effect of disorder on superconductivity of NbN thin films studied using x-ray absorption spectroscopy.

The superconducting transition temperature (TC) of rock-salt type niobium nitride (δ- NbN) typically varies between 9 to 17 K and the theoretically predicted value of 18 K has not been achieved hitherto. The lowTCinδ- NbN has been assigned to some structural disorder which is always present irrespective of the microstructure (polycrystalline or epitaxial), methods or conditions adopted during the growth of NbN thin films. In this work, we investigate the atomic origin of such suppression of theTCinδ- NbN thin films by employing combined methods of experiments andab initiosimulations. Sputteredδ- NbN thin films with different disorder were studied using the synchrotron-based N and Nb K-edge x-ray absorption spectroscopy techniques. A strong correlation between the superconductivity and the electronic structure reconstruction was observed. The theoretical analysis revealed that under N-rich growth conditions, atomic and molecular N-interstitial defects assisted by cation vacancies form spontaneously and results into a smeared electronic structure around Fermi-level. The role of electronic smearing on theTCis thoroughly discussed.

Novel Fabrication Technology for Clamped Micron-Thick Titanium Diaphragms Used for the Packaging of an Implantable MEMS Acoustic Transducer.

Micro-Electro-Mechanical Systems (MEMS) acoustic transducers are highly sophisticated devices with high sensing performance, small size, and low power consumption. To be applied in an implantable medical device, they require a customized packaging solution with a protecting shell, usually made from titanium (Ti), to fulfill biocompatibility and hermeticity requirements. To allow acoustic sound to be transferred between the surroundings and the hermetically sealed MEMS transducer, a compliant diaphragm element needs to be integrated into the protecting enclosure. In this paper, we present a novel fabrication technology for clamped micron-thick Ti diaphragms that can be applied on arbitrary 3D substrate geometry and hence directly integrated into the packaging structure. Stiffness measurements on various diaphragm samples illustrate that the technology enables a significant reduction of residual stress in the diaphragm developed during its deposition on a polymer sacrificial material.

Effects of N2 Partial Pressure on Growth, Structure, and Optical Properties of GaN Nanorods Deposited by Liquid-Target Reactive Magnetron Sputter Epitaxy.

GaN nanorods, essentially free from crystal defects and exhibiting very sharp band-edge luminescence, have been grown by reactive direct-current magnetron sputter epitaxy onto Si (111) substrates at a low working pressure of 5 mTorr. Upon diluting the reactive N2 working gas with a small amount of Ar (0.5 mTorr), we observed an increase in the nanorod aspect ratio from 8 to ~35, a decrease in the average diameter from 74 to 35 nm, and a two-fold increase in nanorod density. With further dilution (Ar = 2.5 mTorr), the aspect ratio decreased to 14, while the diameter increased to 60 nm and the nanorod density increased to a maximum of 2.4 × 108 cm-2. Yet, lower N2 partial pressures eventually led to the growth of continuous GaN films. The observed morphological dependence on N2 partial pressure is explained by a change from N-rich to Ga-rich growth conditions, combined with reduced GaN-poisoning of the Ga-target as the N2 gas pressure is reduced. Nanorods grown at 2.5 mTorr N2 partial pressure exhibited a high intensity 4 K photoluminescence neutral donor bound exciton transitions (D°XA) peak at ~3.479 eV with a full-width-at-half-maximum of 1.7 meV. High-resolution transmission electron microscopy corroborated the excellent crystalline quality of the nanorods.

Influence of InAlN Nanospiral Structures on the Behavior of Reflected Light Polarization.

The influence of structural configurations of indium aluminum nitride (InAlN) nanospirals, grown by reactive magnetron sputter epitaxy, on the transformation of light polarization are investigated in terms of varying structural chirality, growth temperatures, titanium nitride (TiN) seed (buffer) layer thickness, nanospiral thickness, and pitch. The handedness of reflected circularly polarized light in the ultraviolet-visible region corresponding to the chirality of nanospirals is demonstrated. A high degree of circular polarization (Pc) value of 0.75 is obtained from a sample consisting of 1.2 µm InAlN nanospirals grown at 650 °C. A film-like structure is formed at temperatures lower than 450 °C. At growth temperatures higher than 750 °C, less than 0.1 In-content is incorporated into the InAlN nanospirals. Both cases reveal very low Pc. A red shift of wavelength at Pc peak is found with increasing nanospiral pitch in the range of 200-300 nm. The Pc decreases to 0.37 for two-turn nanospirals with total length of 0.7 µm, attributed to insufficient constructive interference. A branch-like structure appears on the surface when the nanospirals are grown longer than 1.2 µm, which yields a low Pc around 0.5, caused by the excessive scattering of incident light.

Plasma CVD of hydrogenated boron-carbon thin films from triethylboron.

Low-temperature chemical vapor deposition (CVD) of B-C thin films is of importance for neutron voltaics and semiconductor technology. The highly reactive trialkylboranes, with alkyl groups of 1-4 carbon atoms, are a class of precursors that have been less explored for low-temperature CVD of B-C films. Herein, we demonstrate plasma CVD of B-C thin films using triethylboron (TEB) as a single source precursor in an Ar plasma. We show that the film density and B/C ratio increases with increasing plasma power, reaching a density of 2.20 g/cm3 and B/C = 1.7. This is attributed to a more intense energetic bombardment during deposition and more complete dissociation of the TEB molecule in the plasma at higher plasma power. The hydrogen content in the films ranges between 14 and 20 at. %. Optical emission spectroscopy of the plasma shows that BH, CH, C2, and H are the optically active plasma species from TEB. We suggest a plasma chemical model based on ß-hydrogen elimination of C2H4 to form BH3, in which BH3 and C2H4 are then dehydrogenated to form BH and C2H2. Furthermore, C2H2 decomposes in the plasma to produce C2 and CH, which together with BH and possibly BH3-x(C2H5)x are the film forming species.

Selective-area growth of single-crystal wurtzite GaN nanorods on SiOx/Si(001) substrates by reactive magnetron sputter epitaxy exhibiting single-mode lasing.

Selective-area growth (SAG) of single-crystal wurtzite GaN nanorods (NRs) directly onto Si(001) substrates with un-etched native SiOx amorphous layer, assisted by a patterning TiNx mask fabricated by nanosphere lithography (NSL), has been realized by reactive magnetron sputter epitaxy (MSE). The GaN NRs were grown vertically to the substrate surface with the growth direction along c-axis in the well-defined nano-opening areas. A 5-step structural and morphological evolution of the SAG NRs observed at different sputtering times depicts a comprehensive growth model, listed in sequence as: formation of a polycrystalline wetting layer, predominating c-axis oriented nucleation, coarsening and coalescence of multi-islands, single NR evolution, and finally quasi-equilibrium crystal shape formation. Room-temperature cathodoluminescence spectroscopy shows a strong GaN bandedge emission with a uniform luminescence across the NRs, indicating that the SAG NRs are grown with high quality and purity. In addition, single-longitudinal-mode lasing, attributed to well-faceted NR geometry forming a Fabry-Pérot cavity, was achieved by optical pumping, paving a way for fabricating high-performance laser optoelectronics using MSE.

Impact of B4C co-sputtering on structure and optical performance of Cr/Sc multilayer X-ray mirrors.

The influence of B4C incorporation during magnetron sputter deposition of Cr/Sc multilayers intended for soft X-ray reflective optics is investigated. Chemical analysis suggests formation of metal: boride and carbide bonds which stabilize an amorphous layer structure, resulting in smoother interfaces and an increased reflectivity. A near-normal incidence reflectivity of 11.7%, corresponding to a 67% increase, is achieved at λ = 3.11 nm upon adding 23 at.% (B + C). The advantage is significant for the multilayer periods larger than 1.8 nm, where amorphization results in smaller interface widths, for example, giving 36% reflectance and 99.89% degree of polarization near Brewster angle for a multilayer polarizer. The modulated ion-energy-assistance during the growth is considered vital to avoid intermixing during the interface formation even when B + C are added.

Near band gap luminescence in hybrid organic-inorganic structures based on sputtered GaN nanorods.

Novel hybrid organic-inorganic nanostructures fabricated to utilize non-radiative resonant energy transfer mechanism are considered to be extremely attractive for a variety of light emitters for down converting of ultaviolet light and for photovoltaic applications since they can be much more efficient compared to devices grown with common design. Organic-inorganic hybrid structures based on green polyfluorene (F8BT) and GaN (0001) nanorods grown by magnetron sputtering on Si (111) substrates are studied. In such nanorods, stacking faults can form periodic polymorphic quantum wells characterized by bright luminescence. In difference to GaN exciton emission, the recombination rate for the stacking fault related emission increases in the presence of polyfluorene film, which can be understood in terms of Förster interaction mechanism. From comparison of dynamic properties of the stacking fault related luminescence in the hybrid structures and in the bare GaN nanorods, the pumping efficiency of non-radiative resonant energy transfer in hybrids was estimated to be as high as 35% at low temperatures.

Atomically Resolved Structural and Chemical Investigation of Single MXene Sheets.

The properties of two-dimensional (2D) materials depend strongly on the chemical and electrochemical activity of their surfaces. MXene, one of the most recent additions to 2D materials, shows great promise as an energy storage material. In the present investigation, the chemical and structural properties of individual Ti3C2 MXene sheets with associated surface groups are investigated at the atomic level by aberration corrected STEM-EELS. The MXene sheets are shown to exhibit a nonuniform coverage of O-based surface groups which locally affect the chemistry. Additionally, native point defects which are proposed to affect the local surface chemistry, such as oxidized titanium adatoms (TiOx), are identified and found to be mobile.

Structural and compositional evolutions of InxAl1-xN core-shell nanorods grown on Si(111) substrates by reactive magnetron sputter epitaxy.

Catalystless growth of InxAl(1-x)N core-shell nanorods have been realized by reactive magnetron sputter epitaxy onto Si(111) substrates. The samples were characterized by scanning electron microscopy, x-ray diffraction, scanning transmission electron microscopy, and energy dispersive x-ray spectroscopy. The composition and morphology of InxAl(1-x)N nanorods are found to be strongly influenced by the growth temperature. At lower temperatures, the grown materials form well-separated and uniform core-shell nanorods with high In-content cores, while a deposition at higher temperature leads to the formation of an Al-rich InxAl(1-x)N film with vertical domains of low In-content as a result of merging Al-rich shells. The thickness and In content of the cores (domains) increase with decreasing growth temperature. The growth of the InxAl(1-x)N is traced to the initial stage, showing that the formation of the core-shell nanostructures starts very close to the interface. Phase separation due to spinodal decomposition is suggested as the origin of the resultant structures. Moreover, the in-plane crystallographic relationship of the nanorods and substrate was modified from a fiber textured to an epitaxial growth with an epitaxial relationship of InxAl(1-x)N[0001]//Si[111] and InxAl(1-x)N[1120]//Si[110 by removing the native SiOx layer from the substrate.

Curved-lattice epitaxial growth of In(x)Al(1-x)N nanospirals with tailored chirality.

Chirality, tailored by external morphology and internal composition, has been realized by controlled curved-lattice epitaxial growth of In(x)Al(1-x)N nanospirals. The curved morphology of the spiral segments is a result of a lateral compositional gradient while maintaining a preferred crystallographic growth direction, implying a lateral gradient in optical properties. Individual nanospirals show an asymmetric core-shell structure with curved basal planes. Mueller matrix spectroscopic ellipsometry shows that the tailored chirality is manifested in the polarization state of light reflected off the nanospirals.

Origin of the anomalous piezoelectric response in wurtzite Sc(x)Al(1-x)N alloys.

The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc(x)Al(1-x)N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C33 elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.