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Multifunctional 2D- Materials: Selenides and Halides
Material is the key component and controls the performance of the detectors, devices and sensors. The materials design, processing, growth and fabrication of bulk and nanocrystals and fabrication into devices and sensors involve multidisciplinary team of experts. This places a large burden on the cost of the novel materials development. Due to this reason there is a big thrust for the prediction of multifunctionality of materials before design and development. Up to some extent design can achieve certain properties. In multinary materials processing is also a big factor. In this presentation, examples of two classes of industrially important materials will be described.
Interfacial Trap‐Assisted Triplet Generation in Lead Halide Perovskite Sensitized Solid‐State Upconversion
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Induced Chirality in Halide Perovskite Cluster Through Surface Chemistry Modification
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Advanced Low-Energy Technique for Producing Rare Earth Metal using a Mixed Halide Molten Salt
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Methods for producing perovskite halide films
An aspect of the present disclosure is a method that includes exchanging at least a portion of a first cation of a perovskite solid with a second cation, where the exchanging is performed by exposing the perovskite solid to a precursor of the second cation, such that the precursor of the second cation oxidizes to form the second cation and the first cation reduces to form a precursor of the first cation.
Inorganic ternary halide semiconductors for hard radiation detection
Methods and devices for detecting incident radiation, such as incident X-rays, gamma-rays, and/or alpha particle radiation are provided. The methods and devices use high purity, high quality single-crystals of inorganic semiconductor compounds, including solid solutions, having the formula AB2X5, where A represents Tl or In, B represents Sn or Pb, and X represents Br or I, as photoelectric materials.
Luminescent group 1A copper halides and uses thereof
High photoluminescence, high stability, inorganic perovskite compounds comprising an alkali metal selected from potassium (K), rubidium (Rb), and cesium (Cs); copper (Cu); and at least one halogen selected from chlorine (Cl), bromine (Br), and iodine (I). The perovskites may be free of lead (Pb). The inorganic perovskite compound may be used in an optoelectronic device. The optoelectronic device optionally contains a phosphor such as a blue-emitting phosphor. The inorganic perovskite compound may be used as an anti-counterfeiting nanotaggant applied on or within an object that susceptible to counterfeiting to enable confirmation of an authentic object.
Thermochromic metal halide perovskite windows with ideal transition temperatures
The present disclosure relates to a composition that includes a first phase that includes a perovskite and a second phase that includes a salt, a polymer, and a switching molecule, where the first phase and the second phase are in physical contact, and the composition is capable of reversibly switching between a substantially opaque state and a substantially transparent state.
Some Hazards and Mitigation Considerations for Molten Halide Salt Experiments
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Composition-Dependent Photoluminescence Properties and Anti-Counterfeiting Applications of A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I)
Copper(I) halides are emerging as attractive alternatives to lead halide perovskites for optical and electronic applications. However, blue-emitting all-inorganic copper(I) halides suffer from poor stability and lack of tunability of their photoluminescence (PL) properties. In this work, the preparation of silver(I) halides A 2 AgX 3 (A = Rb, Cs; X = Cl, Br, I) through solid-state synthesis is reported. In contrast to the Cu(I) analogs, A 2 AgX 3 are broad-band emitters sensitive to A and X site substitutions. First-principle calculations show that defect-bound excitons are responsible for the observed main PL peaks in Rb 2 AgX 3 and that self-trapped excitons (STEs) contribute to a minor PL peak in Rb 2 AgBr 3 . This is in sharp contrast to Rb 2 CuX 3 , in which the PL is dominated by the emission by STEs. Moreover, the replacement of Cu(I) with Ag(I) in A 2 AgX 3 significantly improves photostability and stability in the air under ambient conditions, which enables their consideration for practical applications. Thus, luminescent inks based on A 2 AgX 3 are prepared and successfully used in anti-counterfeiting applications. The excellent light emission properties, significantly improved stability, simple preparation method, and tunable light emission properties demonstrated by A 2 AgX 3 suggest that silver(I) halides may be attractive alternatives to toxic lead halide perovskites and unstable copper(I) halides for optical applications.
Computing the Properties of Matter with Leadership Computing Resources (Closeout Report for DE-SC0018121)
In order to add more capabilities to Halide, we have designed a new framework called Tiramisu and integrated this framework into Halide. Since Tiramisu enables Halide to target heterogeneous architectures, our development efforts have been refocused on Tiramisu. Most high-performance computer systems today are complex and increasingly heterogeneous; they may have CPUs, GPUs and FPGAs. Achieving best performance requires taking full advantage of all these different architectures. To address this issue, we have designed Tiramisu, an optimization framework that enables Halide (and other DSLs) to target heterogeneous architectures. Tiramisu is an optimization framework that takes as input a high level, architecture-independent representation of code and a set of scheduling and data mapping commands that guide code transformation. The input can either be generated by a domain-specific language (DSL) compiler such as Halide or directly written by a programmer. Tiramisu then applies the user-specified code and data-layout transformations and generates an architecture-specific, low-level intermediate representation (IR) that takes advantage of modern architectural features such as multicore parallelism, non-uniform memory (NUMA) hierarchies, clusters, and accelerators like GPUs and FPGAs. We integrated Tiramisu within Halide and implemented a representative set of benchmarks to evaluate this integration. Tiramisu is now open source and is available for public use (http://tiramisu-compiler.org/). A paper about Tiramisu was published, it shows that Tiramisu extends Halide with many new capabilities and that Tiramisu can generate efficient code for multicores, GPUs, FPGAs and distributed heterogeneous systems. The performance of code generated by the Tiramisu backends matches or exceeds hand optimized reference implementations. For example, the multicore backend matches the highly optimized Intel MKL library on many kernels and shows speedups reaching 4x over the original Halide. In addition to making Tiramisu more robust, we have used Tiramisu to implement a set of representative tensor operation for constructing baryon building blocks required for multi baryon contractions in LQCD. In order to implement this code, we needed to generalize Tiramisu in two ways: first we needed to support indirect array accesses, and second, we needed to add support for complex numbers to Tiramisu. The code generated by Tiramisu is 6x faster than the reference code. Our efforts towards an MPI based multi-node version of tiramisu have matured and the resulting code scales well on multiple nodes (tests up to 512 KNL nodes have been undertaken).
Undercooling minimization in ultrasound coupled DTA measurements of molten salts
Molten salts are ionic liquids that are used for the electrolytic pyroprocessing of metals and as heat transfer fluids in very high temperature processes. Recently, halide-based molten salt reactors (MSR) have gained momentum for high density and environmentally responsible electricity generation. The function of these reactors and their fuel cycle depend on a knowledge of the halide salt’s thermodynamic properties [1]. Therefore, high accuracy phase equilibria of MSR relevant base halide and actinide containing salts are needed. Modern thermal analysis of the phase transitions of halide salts is usually done during heating at relatively high scan rates with commercial devices. Normally such measurements are adequate for pure or pseudo-binary salts. However, as the number of components in the mixture increases, accurately resolving the liquidus becomes increasingly difficult. Reversing the scanning mode greatly increases the sensitivity of phase transition measurements but can decrease accuracy due to undercooling [2] — a common occurrence in molten halide systems [3]. This work presents the development of a differential thermal analysis (DTA) cell intended for use in radiological gloveboxes. Non-contact ultrasonic agitation of the halide salt is implemented to limit kinetic limitations on crystallization during cooling to minimize undercooling [4]. Measurements on halide salts are also presented to elucidate the effect of non-contact mixing on undercooling. Reference [1] S. Boyd and C. Taylor, “3 - Chemical fundamentals and applications of molten salts,” in Molten Salt Reactors and Thorium Energy, T. J. Dolan, Ed., Woodhead Publishing, 2017, pp. 29–91. doi: 10.1016/B978-0-08-101126-3.00003-8. [2] K. Nitsch, A. Cihlár, and M. Rodová, “Molten state and supercooling of lead halides,” J. Cryst. Growth, vol. 264, no. 1, pp. 492–498, Mar. 2004, doi: 10.1016/j.jcrysgro.2004.01.011. [3] L. Rycerz, “Practical remarks concerning phase diagrams determination on the basis of differential scanning calorimetry measurements,” J. Therm. Anal. Calorim., vol. 113, no. 1, pp. 231–238, Jul. 2013, doi: 10.1007/s10973-013-3097-0. [4] Md. H. Zahir, S. A. Mohamed, R. Saidur, and F. A. Al-Sulaiman, “Supercooling of phase-change materials and the techniques used to mitigate the phenomenon,” Appl. Energy, vol. 240, pp. 793–817, Apr. 2019, doi: 10.1016/j.apenergy.2019.02.045.
Multi-layered perovskites, devices, and methods of making the same
Methods are described that include contacting an alkyl ammonium metal halide film with an alkyl ammonium halide, where the alkyl ammonium metal halide film includes a first halogen and a metal, the alkyl ammonium halide includes a second halogen, such that the contacting forms an alkyl ammonium metal mixed-halide film that interfaces with the alkyl ammonium metal halide film, where the alkyl ammonium metal mixed-halide film includes the first halogen, the second halogen, and the metal.
Multi-layered perovskites, devices, and methods of making the same
Methods are described that include contacting an alkyl ammonium metal halide film with an alkyl ammonium halide, where the alkyl ammonium metal halide film includes a first halogen and a metal, the alkyl ammonium halide includes a second halogen, such that the contacting forms an alkyl ammonium metal mixed-halide film that interfaces with the alkyl ammonium metal halide film, where the alkyl ammonium metal mixed-halide film includes the first halogen, the second halogen, and the metal.
Solid-State Ionic Rectification in Perovskite Nanowire Heterostructures
Halide perovskites have attracted increasing research attention with regard to their potential for optoelectronic applications. Because of its low activation energy, ion migration is implicated in the long-term stability and many unusual transport behaviors of halide perovskite devices. However, direct observation and precise control of the ionic transport in halide perovskite crystals remain challenging. Here, we have designed an axial CsPbBr 3 -CsPbCl 3 nanowire heterostructure, in which electric-field-induced halide ion migration was clearly visualized and quantified. We demonstrated that halide ion migration is dependent on the applied electric field and exhibits ionic rectification in this solid-state system, which is due to the nonuniform distribution of the ionic vacancies in the nanowire that results from a competition between electrical screening and their creation/destruction at the electrodes' interfaces. Furthermore, the asymmetric heterostructure characteristics add an additional knob to control the ion movement in the design of advanced ionic circuits with halide perovskites as building blocks.
Ultrafast population and structural dynamics of a Ni-bipyridine photoredox catalyst reveal a significant deactivation pathway
The ultrafast excited state pathways and dynamics of NiII-bipyridine complexes influence the yield of photochemical processes involved in their catalytic cross-coupling reactions. Here we present ultrafast Ni K x-ray emission spectroscopy (XES) and x-ray solution scattering (XSS) of a NiII-bipyridine aryl halide complex, [Ni(t-Bubpy)(o-tol)Br], to quantify the excited state population dynamics and structural changes of the pre-catalyst. Due to the local spin-sensitivity of XES, the population dynamics of metal-to-ligand charge transfer (MLCT) and metal-centered (MC) excited states is established. A rapid ground state recovery pathway is newly identified, representing a significant deactivation pathway during photocatalysis. Furthermore, the pseudotetrahedral structure of the long-lived MC excited state is unambiguously identified and refined by XSS. The results advance our understanding of the ultrafast relaxation mechanisms that impact the photocatalytic mechanism and yield for NiII-bipyridine aryl halide cross-coupling catalysts.
Double Perovskite Interlayer Stabilized Highly Efficient Perovskite Solar Cells
Metal halide perovskite solar cell (PSC) technology has an impressive power conversion efficiency (PCE) exceeding 26.1% and demonstrates cost-effective manufacturing. However, the stability of these PSCs poses a significant challenge, hindering their widespread manufacturing and commercialization. To tackle the degradation issue inherent in PSCs, surface passivation techniques, particularly employing a thin layer of two-dimensional (2D) perovskites, create a 2D/3D heterostructure. Beyond this, the exploration of metal halide double perovskites adds a new dimension to the chemical and band gap phase space of materials for optoelectronic applications. In this study, we leverage a wide band gap double perovskite interlayer to enhance the stability of 3D metal halide perovskite. Specifically, the double perovskite nanoparticle Cs 2 AgBiBr 6 , with its substantial band gap of 2.2 eV and exceptional air stability, is utilized. Through optimization, a Cs 2 AgBiBr 6 -treated PSC achieves an open-circuit voltage of 1.12 V and an impressive PCE of 19.52%. Additionally, the Cs 2 AgBiBr 6 passivation layer proves to be effective in bolstering the stability of PSCs. This work demonstrates an additional strategy and design motif to simultaneously increase the PCE of PSCs along with achieving improved stability.