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At least 523 records · Page 29

The growth of heteroepitaxial CuInSe{sub 2} on free-standing N-polar GaN

We report that chalcopyrite CuInSe{sub 2} thin films were grown on free-standing N-polar GaN (0001{sup -}) by molecular beam epitaxy. X-ray diffraction showed that the CuInSe{sub 2} thin film was grown in (112) orientation, and its peak of rocking curve with full width at half maximum of about 897.8 arc-sec indicated the epitaxial growth of CuInSe{sub 2} (112) film on N-polar GaN. Microstructure analysis of the CuInSe{sub 2 } showed that the large lattice mismatch (28.5%) between CuInSe{sub 2 } and GaN is accommodated by domain matching, and no interface reaction occurs between CuInSe{sub 2} and GaN. Our experimental results show that GaN is stable for the epitaxial growth of CuInSe{sub 2} thin film, which exhibits a promising potential for optoelectronic applications.

36 MATERIALS SCIENCE↗

Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina

Metal passivation refers to the formation of protective oxide films on metals, which shield them from further corrosion and oxidation, playing a crucial role in maintaining their stability. The mesoscopic Point Defect Model has successfully predicted passivity as a steady state process where oxide growth from oxygen vacancies at the metal/film interface competes with oxide dissolution at the film/environment interface. In this work, informed by the Point Defect Model parameters, we use first-principles calculations to calculate defect formation and atomic diffusion in amorphous materials and correlate these descriptors with the behavior and growth of the oxide film. Focusing on amorphous zirconia and alumina, we demonstrate that defect formation energies exhibit significant variability in amorphous systems. In alumina, vacancies dominate, with cation and anion vacancies occurring at comparable concentrations. Diffusion calculations for stoichiometric amorphous alumina and zirconia, as well as oxygen-deficient zirconia, reveal faster diffusion in the oxygen-deficient case, highlighting the impact of defects on transport. Comparison of calculated self-diffusion coefficients for the dominant defect species with experimentally measured oxide thicknesses shows a clear correlation, suggesting that first-principles-derived diffusivity information can serve as a key descriptor for surface passivation film growth.

Farnell, Mackinzie S. [University of California, B↗

Investigation on Explosive Welding of Zr{sub 53}Cu{sub 35}Al{sub 12} Bulk Metallic Glass with Crystalline Copper

A Zr{sub 53}Cu{sub 35}Al{sub 12} bulk metallic glass (BMG) was welded to a crystalline Cu using explosive welding technique. The morphology and the composition of the composite were characterized using optical microscopy, scanning electron microscopy, energy-dispersive x-ray spectroscopy and transmission electron microscopy. The investigation indicated that the BMG and Cu were tightly joined together without visible defects, and a thin diffusion layer appeared at the interface. The captured jet at the end of the welding region mostly comes from the Cu side. Amorphous and partially crystallized structures have been observed within the diffusion layer, but the BMG in close proximity to the interface still retains its amorphous state. Nanoindentation tests reveal that the interface exhibits an increment in hardness compared with the matrix on both sides.

36 MATERIALS SCIENCE↗

SISGR: Defect Studies of CZTSSe & Related Thin Film Photovoltaic Materials

The research objectives of this project centered around investigations of the basic properties of Cu2ZnSn(S,Se)4 especially the electronic defects in the bulk, at the interface with heterojunction partners used in solar cells, and at the polycrystalline grain boundaries. In the course of the project we addressed many specific sub-areas in 17 peer reviewed publications listed at the end of this report (2 more are also in preparation). The impact of this research is to generate basic but critical materials knowledge about this emerging alloy system that may be capable of photovoltaic efficiency on par with CdTe and CIGS but at lower cost and having the benefit of avoiding constraints on scale-up from rare and expensive elements using earth abundant elements. In the final phase of this project, Prof. Scarpulla worked with Dr. Kirstin Alberi at NREL and rigorously solved a theoretical problem that is general across all semiconductors – the prediction of point defect concentrations in the presence of excess carriers.

36 MATERIALS SCIENCE↗

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗

Distinguishing erbium dopants in Y 2 O 3 by site symmetry: Ab initio theory of two spin-photon interfaces

Here, we present a first-principles study of the defect formation and electronic structure of erbium (Er)–doped yttria (Y 2 O 3 ). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow-linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories and transducers. We calculate formation energies of neutral and negatively and positively charged Er dopants and find the charge-neutral configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the C 2 (more relevant for quantum memories) and C 3i (more relevant for quantum transduction), we identify the former as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof functional along with the Hubbard U parameter and spin-orbit coupling, which yields a ~ 6 μ B orbital and a ~ 3 μ B spin magnetic moment, and 11 electrons in the Er 4 f shell, confirming the formation of charge-neutral Er 3+ . This standard density functional theory approach underestimates the band gap of the host and lacks a first-principles justification for U . To overcome these issues we performed screened hybrid functional calculations, including a negative U for the 4 f orbitals, with mixing (α) and screening (w) parameters. These produced robust electronic features with slight modifications in the band gap and the 4 f splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

36 MATERIALS SCIENCE↗

Generation of planar defects caused by the surface diffusion of Au atoms on SiNWs

The generation of planar defects in silicon nanowires (SiNWs) synthesized by means of a vapor–liquid–solid (VLS) procedure using Au as a catalyst in an ultra-high vacuum chemical vapor deposition (UHV-CVD) system was investigated. Faceting, the formation of planar defects and the diffusion of Au in SiNWs occurred simultaneously, proportional to the growth temperature and the ratio of the H{sub 2} precursor gas. The planes located on the sidewalls of the wire after Au diffusion were faceted (1 1 1) and (1 0 0) surfaces, which represent equilibrium configurations of Si due to surface energy minimization during rapid wire growth under unstable conditions. Moreover, (1 1 1) twin defects were formed on the sidewalls of the faceted boundaries where the Au clusters were mainly located, due to the surface tension of the Au atoms, resulting in clusters at the liquid/solid interfaces in SiNWs with a 〈1 1 1〉 growth direction.

36 MATERIALS SCIENCE↗

Low-Dimensional Contact Layers for Enhanced Perovskite Photodiodes

Controlling defects and energy-band alignments are of paramount importance to the development of high-performance perovskite-based photodiodes. Yet, concurrent improvements in interfacial contacts and defect reduction simply by tailoring bottom contacts have not been investigated. An effective strategy is reported that can simultaneously improve energy-band alignments and structural defects by introducing low-dimensional contact (LDC) layers at the bottom interface. It is found that LDC-based perovskites considerably suppress undesirable structural defects induced by microstrains, resulting in reduced nonradiative recombination centers and improved carrier lifetimes. Additionally, the resulting LDC-based interface structures help block minority carrier injection from the electrodes by forming built-in electric fields. As a consequence, LDC-based perovskite photodiodes showed improved light detection capabilities. Finally, the result opens an avenue to yield highly efficient photodiodes.

36 MATERIALS SCIENCE↗

Molecular and Structural Probes of Defect States in Quantum Dots for Photoconversion

The objective of this research on quantum confined nanocrystals is to develop a fundamental understanding of the chemical properties of ligand-nanocrystal interfaces that will enable the control of defect-driven charge recombination in these systems. With this control, quantum confined nanocrystals may represent a cost effective means of absorbing light over the full solar spectrum for the production of electricity and fuels from sunlight. New spectroscopic techniques will be developed in this project that allow a direct correlation of molecular structural information about the ligand-nanocrystal interactions with the corresponding density and energetic distribution of surface defects and the influence that these defects have on charge transport and recombination. The insight that is gained will provide a molecular basis for the rational development of novel pathways for the of use quantum dots in systems for solar energy transduction.

14 SOLAR ENERGY↗

Unified computational model of transport in metal-insulating oxide-metal systems

In this paper, a unified physics-based model of electron transport in metal-insulator-metal (MIM) systems is presented. In this model, transport through metal-oxide interfaces occurs by electron tunneling between the metal electrodes and oxide defect states. Transport in the oxide bulk is dominated by hopping, modeled as a series of tunneling events that alter the electron occupancy of defect states. Electron transport in the oxide conduction band is treated by the drift–diffusion formalism and defect chemistry reactions link all the various transport mechanisms. It is shown that the current-limiting effect of the interface band offsets is a function of the defect vacancy concentration. These results provide insight into the underlying physical mechanisms of leakage currents in oxide-based capacitors and steady-state electron transport in resistive random access memory (ReRAM) MIM devices. An explanation of ReRAM bipolar switching behavior based on these results is proposed.

36 MATERIALS SCIENCE↗

Oxygen Vacancy Evolution at Li x V 2 O 5 /LiPON Solid State Electrochemical Interfaces Using Depth Resolved Cathodoluminescence Spectroscopy

The formation of oxygen vacancies at buried LiPON/ Li x V 2 O 5 interfaces has been observed on a near-nanometer scale and nondestructively using depth-resolved cathodoluminescence spectroscopy (DRCLS) and interfacial markers. Before electrochemical cycling, as-deposited LiPON/Li x V 2 O 5 exhibits a 1.6 eV defect optical emission, which density functional theory calculations identify as originating from oxygen vacancies. This defect appears first within a few nanometers of the buried LiPON/Li x V 2 O 5 interface without cycling, indicating that spontaneous O diffusion from the Li x V 2 O 5 lattice into LiPON may have caused these interface-localized oxygen vacancy defects. DRCLS measured the intensity and spatial distribution of this oxygen vacancy signal as a function of electrochemical cycling in a LiPON/Li x V 2 O 5 half-cell, showing oxygen vacancy signal increasing and moving deeper into the electrode with increased cycle number. Significant electrochemical irreversibility was also observed, with poor Coulombic efficiency and a 15% drop in capacity over 50 cycles. Theoretical simulations predict that the presence of oxygen vacancies increases the energy barrier for lithium diffusion significantly, indicating that this aggregation of oxygen vacancies could be another battery degradation mechanism accompanying lithiation induced phase changes.

36 MATERIALS SCIENCE↗

Effects of post-deposition CdCl 2 annealing on electronic properties of CdTe solar cells

The effects of post-deposition CdCl 2 annealing temperature on the electronic properties of CdTe solar cells were investigated. CdTe devices incorporate Mg doped ZnO as a buffer layer and selenization using a CdSe interlayer for reducing the buffer/absorber interface recombination and increasing solar energy absorption respectively. The post-deposition CdCl 2 annealing treatments were done under separate, inert atmospheres of nitrogen and helium across the temperature range 380 to 430 °C. Electrical characterization of devices is carried out including temperature dependent current-voltage characteristics, admittance spectroscopy, and Shockley-Read-Hall recombination analysis. Here, the best improvements in device efficiency are obtained upon annealing at temperature 410 °C. This anneal correlated with reduced back contact barrier in CdTe and reduced grain-boundary barrier height which is beneficial for enhanced charge transport.

14 SOLAR ENERGY↗

The role of AlGaN buffers and channel thickness in the electronic transport properties of Al{sub x}In{sub 1–x}N/AlN/GaN heterostructures

We try to theoretically analyze the reported experimental data of the Al{sub x}In{sub 1–x}N/AlN/GaN heterostructures grown by MOCVD and quantitatively investigate the effects of AlGaN buffers and the GaNchannel thickness on the electrical transport properties of these systems. Also, we obtain the most important effective parameters of the temperature-dependent mobility in the range 35–300 K. Our results show that inserting a 1.1 μm thick Al{sub 0.04}Ga{sub 0.96}N buffer enhances electron mobility by decreasing the effect of phonons, the interface roughness, and dislocation and crystal defect scattering mechanisms. Also, as the channel thickness increases from 20 nm to 40 nm, the electron mobility increases from 2200 to 2540 cm{sup 2}/(V s) and from 870 to 1000 cm{sup 2}/(V s) at 35 and 300 K respectively, which is attributed to the reduction in the dislocation density and the strain-induced field. Finally, the reported experimental data show that inserting a 450 nm graded AlGaN layer before an Al{sub 0.04}Ga{sub 0.96}N buffer causes a decrease in the electron mobility, which is attributed to the enhancement of the lateral size of roughness, the dislocation density, and the strain-induced field in this sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis

Hexagonal boron nitrides (h-BNs) are attractive two-dimensional (2D) nanomaterials that consist of alternating B and N atoms and layered honeycomb-like structures similar to graphene. They have exhibited unique properties and promising application potentials in the field of energy storage and transformation. Recent advances in utilizing h-BN as a metal-free catalyst in the oxidative dehydrogenation of propane have triggered broad interests in exploring h-BN in catalysis. However, h-BN-based materials as robust nanocatalysts in heterogeneous catalysis are still underexplored because of the limited methodologies capable of affording h-BN with controllable crystallinity, abundant porosity, high purity, and defect engineering, which played important roles in tuning their catalytic performance. Here, in this account, our recent progress in addressing the above issues will be highlighted, including the synthesis of high-quality h-BN-based nanomaterials via both bottom-up and top-down pathways and their catalytic utilization as metal-free catalysts or as supports to tune the interfacial electronic properties on the metal nanoparticles (NPs). First, we will focus on the large-scale fabrication of h-BN nanosheets (h-BNNSs) with high crystallinity, improved surface area, satisfactory purity, and tunable defects. h-BN derived from the traditional approaches using boron trioxide and urea as the starting materials generally contains carbon/oxygen impurities and has low crystallinity. Several new strategies were developed to address the issues. Using bulk h-BN as the precursor via gas exfoliation in liquid nitrogen, single- or few-layered h-BNNS with abundant defects could be generated. Amorphous h-BN precursors could be converted to h-BN nanosheets with high crystallinity assisted by a magnesium metallic flux via a successive dissolution/precipitation/crystallization procedure. The as-fabricated h-BNNS featured high crystallinity and purity as well as abundant porosity. An ionothermal metathesis procedure was developed using inorganic molten salts (NaNH 2 and NaBH 4 ) as the precursors. The h-BN scaffolds could be produced on a large scale with high yield, and the as-afforded materials possessed high purity and crystallinity. Second, utilization of the as-prepared h-BN library as metal-free catalysts in dehydrogenation and hydrogenation reactions will be summarized, in which they exhibited enhanced catalytic activity over the counterparts from the previous synthesis method. Third, the interface modulation between metal NPs with the as-prepared defects’ abundant h-BN support will be highlighted. The h-BN-based strong metal–support interaction (SMSI) nanocatalysts were constructed without involving reducible metal oxides via the ionothermal procedure we developed by deploying specific inorganic metal salts, acting as robust nanocatalysts in CO oxidation. Under conditions simulated for practical exhaust systems, promising catalytic efficiency together with high thermal stability and sintering resistance was achieved. Across all of these examples, unique insights into structures, defects, and interfaces that emerge from in-depth characterization through microscopy, spectroscopy, and diffraction will be highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Co-extrusion of dissimilar Al alloys via shear assisted processing and extrusion

Cladded tubes are generally used where two distinct properties are required at the outer and inner part of a tube, for instance, strength and corrosion resistance. In this investigation, shear assisted processing and extrusion (ShAPE) was employed to fabricate bi-metallic tubes from 1100 and 7075, and 1100 and 2024 dissimilar Al alloy combinations. Surface defect-free bi-metallic tubes were fabricated via the ShAPE process. Detailed microstructural characterization of the interface and various locations of the cladded tubes were carried out using light and scanning electron microscopy techniques. A defect-free, metallurgically bonded interface between the cladded layer and high strength Al (7075 and 2024 Al) was observed. Furthermore, hardness and tensile properties of the cladded ShAPE tubes were examined in the as-extruded conditions.

Komarasamy, Mageshwari↗

Incorporating Potassium Citrate to Improve the Performance of Tin‐Lead Perovskite Solar Cells

Abstract Easy‐to‐form tin vacancies at the buried interface of tin‐lead perovskites hinder the performance of low‐bandgap perovskite solar cells (PSCs). Here, a synergistic strategy by incorporating potassium citrate (PC) into the poly(3,4‐ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) hole‐transport layer to passivate the buried interface of Sn‐Pb PSCs is reported. PC neutralizes the acidity of PEDOT:PSS and stabilizes the perovskite front surface, enhancing device stability. Citrate moieties coordinate with Sn 2+ on the buried perovskite surface, preventing Sn 2+ oxidation and suppressing defect formation. Additionally, potassium cations incorporate into Sn‐Pb perovskites, enhancing crystallinity and passivating halide defects. The combined benefits enable efficient low‐bandgap Sn‐Pb PSCs with a power conversion efficiency of 22.7% and a high open‐circuit voltage of 0.894 V. Using this method, 26.1% efficiency for all‐perovskite tandem solar cells is demonstrated. These results emphasize the significance of buried interface passivation in developing efficient and stable Sn‐Pb PSCs and all‐perovskite tandem solar cells.

14 SOLAR ENERGY↗

Epitaxial Thin Films of a Chalcogenide Perovskite

Chalcogenide perovskites have emerged as a new class of optoelectronic materials, especially for photovoltaic applications, but fundamental properties and applications of chalcogenide perovskites remain limited due to the lack of high-quality thin films. In this paper, we report direct epitaxial thin film growth of BaZrS 3 , a prototypical chalcogenide, by pulsed laser deposition. X-ray diffraction studies show that the films are strongly textured out-of-plane and have a clear in-plane epitaxial relationship with the substrate. Electron microscopy studies confirm the presence of epitaxy for the first few layers of the film at the interface, even though away from the interface, the films are polycrystalline with many extended defects, suggesting the potential for further improvement in growth. X-ray reflectivity and atomic force microscopy show smooth film surfaces and interfaces between the substrate and the film. The films show strong light absorption near the band edge and photoluminescence in the visible region, validating BaZrS 3 as a suitable candidate for ultrathin front absorbers in tandem solar cells. The photodetector devices show fast and efficient photo response with the highest ON/OFF ratio reported for BaZrS 3 films thus far. Our study opens up opportunities to use high quality thin films of chalcogenide perovskites to probe fundamental physical phenomena in thin films and heterostructures and also in photovoltaic and optoelectronic applications.

36 MATERIALS SCIENCE↗

The Interface Influence in TiN/SiN{sub x} Multilayer Nanocomposite Under Irradiation

The paper focuses on studying the kinetics of radiation-induced point defects formed in TiN/SiN{sub x} multilayer nanocomposites with account of their generation, diffusion recombination, and the influence of sinks functioning as interfaces. In order to describe the kinetics in nanocrystalline TiN and amorphous SiN{sub x} phases, a finite-difference method is used to solve the system of balance kinetic equations for absolute defect concentrations depending on the spatiotemporal variables. A model of the disclination-dislocation interface structure is used to study the absorption of radiation-induced point defects on the boundaries in created stress fields. It is shown that the interface effectively absorbs point defects in these phases of TiN/SiN{sub x} multilayer nanocomposite, thereby reducing their amount within the space between phases. This behavior of point defects partially explains a mechanism of the radiation resistance in this type of nanocomposites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗