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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Thin films printed with chalcogenide glass inks

A device formation method may include printing a chalcogenide glass ink onto a surface to form a chalcogenide glass layer, where the chalcogenide glass ink comprises chalcogenide glass and a fluid medium. The method may further include sintering the chalcogenide glass layer at a first temperature for a first duration. The method may also include annealing the chalcogenide glass layer at a second temperature for a second duration. A device may include a substrate and a printed chalcogenide glass layer on the substrate, where the printed chalcogenide glass layer includes annealed chalcogenide glass, and where the printed chalcogenide glass layer is free from cracks.

Mitkova, Maria↗
DOE OSTI2021

Introduction of Chalcogenide Glasses to Additive Manufacturing: Nanoparticle Ink Formulation, Inkjet Printing, and Phase Change Devices Fabrication

Abstract Chalcogenide glasses are one of the most versatile materials that have been widely researched because of their flexible optical, chemical, electronic, and phase change properties. Their application is usually in the form of thin films, which work as active layers in sensors and memory devices. In this work, we investigate the formulation of nanoparticle ink of Ge–Se chalcogenide glasses and its potential applications. The process steps reported in this work describe nanoparticle ink formulation from chalcogenide glasses, its application via inkjet printing and dip-coating methods and sintering to manufacture phase change devices. We report data regarding nanoparticle production by ball milling and ultrasonication along with the essential characteristics of the formed inks, like contact angle and viscosity. The printed chalcogenide glass films were characterized by Raman spectroscopy, X-ray diffraction, energy dispersive spectroscopy and atomic force microscopy. The printed films exhibited similar compositional, structural, electronic and optical properties as the thermally evaporated thin films. The crystallization processes of the printed films are discussed compared to those obtained by vacuum thermal deposition. We demonstrate the formation of printed thin films using nanoparticle inks, low-temperature sintering and proof for the first time, their application in electronic and photonic temperature sensors utilizing their phase change property. This work adds chalcogenide glasses to the list of inkjet printable materials, thus offering an easy way to form arbitrary device structures for optical and electronic applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

A review of the application of 2D isotropic-anisotropic correlation NMR spectroscopy in structural studies of chalcogenide glasses

The application of solid-state high-resolution NMR spectroscopy in the structural investigation of chalcogenide glasses in Ge/As/P/Si-X (X = S, Se,Te) systems has remained challenging even for the spin-1/2 nuclides ( 29 Si, 31 P, 77 Se, 125 Te), owing to their low natural abundance (except for 31 P), slow spin-lattice relaxation rate and large CSA and chemical shift distribution induced line broadening effects. However, most of these deleterious effects can be successfully overcome in two-dimensional (2D) isotropic-anisotropic correlation NMR experiments, especially when performed at high magnetic field and in conjunction with the Car-Purcell-Meiboom-Gill (CPMG) echo train acquisition. Here, we present a short introduction to the basic principles of such experiments and review their applications over the last decade in deciphering various short- and intermediate- range structural characteristics of chalcogenide glasses in S-Se, Se-Te, Ge-Se, As-Se and Si-Se systems as well as in investigating the molecular dynamics in a P-Se supercooled liquid. We anticipate possible future applications of these 2D isotropic-anisotropic correlation NMR experiments, particularly in conjunction with density functional theory-based calculations of NMR chemical shift tensor parameters and additional signal enhancement schemes, in addressing complex structural correlations and distributions in chalcogenide glasses.

2D NMR↗
DOE OSTI2020

Impact of raw material surface oxide removal on dual band infrared optical properties of As 2 Se 3 chalcogenide glass

The manufacturing of low loss chalcogenide glasses (ChGs) for optoelectronic applications is ultimately defined by the concentration of impurities present in starting materials or imparted via processing. We describe a rapid method for purifying metallic starting materials in As 2 Se 3 glass where oxide reduction is correlated to optical and physical properties. Specifically, As-O reduction enhances the glass’ dual-band optical transparency proportional to the extent (13-fold reduction) of oxide reduction, and is accompanied by a change in density and hardness associated with changes in matrix bonding. A significant modification of the glass’ index and LWIR Abbe number is reported highlighting the significant impact purification has on material dispersion control required in optical designs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring Mid–Gap States of Chalcogenide Glass by Pressure–Induced Hypervalent Bonding Towards the Design of Electrical Switching Materials

Phase change memory (PCM) and ovonic threshold switching (OTS) materials using chalcogenide glass are essential elements in advanced 3D memory chips. The mid–gap states, induced by the disorder and defects in the glass, are the physical mechanisms of the electrical switching behavior, while the origin of these trap states is still under debate and the medium–range clusters that break the global octet rule, such as over–coordinated atoms, are known to be responsible in various glass. Here, it is discovered that a large fraction of over–coordinated clusters fails to generate mid–gap states, which are probably caused by hypervalent bonding, a multi–centered covalent bond participated by delocalized lone–pair electrons. This is confirmed by the pressure–driven simulations of amorphous GeSe models, in which it is found that octahedral motifs and hypervalent bonds prevent the over–coordinated medium–range clusters from providing excessive electrons. In practical applications, compatible dopants can be used to change the number of hypervalent bonds, thus controlling the number of mid–gap states and consequently the performance of PCM and OTS materials. Finally, these results reveal the origin of mid–gap states in chalcogenide glasses, enabling extensive control in the development of pioneering electrical switching materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observation of Collective Molecular Dynamics in a Chalcogenide Glass: Results from X-ray Photon Correlation Spectroscopy

The structural relaxation processes in a Ge 3 As 52 S 45 molecular chalcogenide glass sample were directly studied by X-ray photon correlation spectroscopy (XPCS). XPCS was conducted at the first sharp diffraction peak at q = 1.16 Å -1 at temperatures ranging from 123 K to above the glass transition at 328 K, and the results showed two different dynamical regimes. At a low temperature, the observed glass dynamics are slow and dominated by X-ray-photon-induced effects, which are temperature independent. At a higher temperature, we observed a dramatic decrease in the fluctuation timescales, indicating that the dynamics were mainly due to the intermolecular correlation of the As 4 S 3 molecule in the glass. The timescales in this high-temperature range agree well with those determined from measurements of the Newtonian viscosity. Here our XPCS studies suggest an extended length scale of the relaxation process in glassy Ge 3 As 52 S 45 from the single molecule to the intermolecular range across the glass transition, providing a unique direct probe of the dynamics beyond the length scales of the individual molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

How arsenic makes amorphous GeSe a robust chalcogenide glass for advanced memory integration

The 3D integration technology in semiconductor fabrication requires a key component, the ovonic threshold switching (OTS) selector, to suppress the current leakage. The As doped amorphous (a-) GeSe glass is a commercialized OTS material in 3D phase-change memory, but the understanding of such a doping mechanism is still inadequate. Here we systematically explore the effect of As doping on the structural, bonding, and dynamics properties of a-GeAsSe using ab initio molecular dynamics simulations. The results reveal that As atoms form strong bonds with both Ge and Se atoms. The distorted octahedral structures and the 5-fold rings linked by atoms are increased. All of these structural features lead to a more disordered configuration. Moreover, as atoms have notably slowed down the atomic mobility, rendering a-GeAsSe a high stability. Overall, our studies offer insightful understanding of As-doping in OTS materials, paving the way for the design and application of advanced selector devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ag-doped As–S–Se chalcogenide glasses: a correlative study of structural and dielectrical properties

This work is focused on investigating the effect of Ag doping on the dielectric and structural properties of the As–S–Se glass system and their suitability for potential applications in optoelectronics, such as electronic and switching components. A series of glasses from the system Agx(As40S30Se30)100-x (x = 5 at.% Ag) were prepared with melt-quenching technique. Morphological and compositional analysis was performed by scanning electron microscopy and energy-dispersive X-ray spectroscopy. Raman spectroscopy measurements have shown structural modifications of the glass network upon Ag doping, with creation of new Ag–(S,Se)–As structures, resulting in increased number of defect states. Variations in dielectric permittivity (e') and dielectric loss (e") were investigated in a wide frequency and temperature range, and explained by dominant dipolar and electronic polarization, as well as correlated with the observed structural changes. Improvement in dielectric properties is observed upon doping with Ag. Furthermore, the low dielectric tangent loss at high frequencies for all glassy samples points to a beneficial ability of the material to absorb energy of the external electric field. Good thermal stability of these glasses is confirmed by the calculated temperature coefficient of the dielectric permittivity. Density of localized states in all glasses was determined from AC conductivity and the dielectric tangent loss using a correlated barrier hopping model, and found to increase with Ag concentration. The overall results suggest that Ag doping enhances the electrical and optical quality of this type of glasses, making them suitable as nonlinear optical materials and their applications in devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Chalcogenide Glass-Capped Fiber-Optic Sensor for Real-Time Temperature Monitoring in Extreme Environments

We demonstrate a novel chalcogenide glass (ChG)-capped optical fiber temperature sensor capable of operating within harsh environment. The sensor architecture utilizes the heat-induced phase change (amorphous-to-crystalline) property of ChGs, which rapidly (80–100 ns) changes the optical properties of the material. The sensor response to temperature variation around the phase change of the ChG cap at the tip of the fiber provides abrupt changes in the reflected power intensity. This temperature is indicative of the temperature at the sensing node. We present the sensing performance of six different compositions of ChGs and a method to interpret the temperature profile between 440 °C and 600 °C in real-time using an array structure. The unique radiation-hardness property of ChGs makes the devices compatible with high-temperature and high-radiation environments, such as monitoring the cladding temperature of Light Water (LWR) or Sodium-cooled Fast (SFR) reactors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effect of Laser Beam Profile on Rotating Lattice Single Crystal Growth in Sb2S3 Model Glass

Laser heating of chalcogenide glasses has successfully produced rotating lattice single crystals through a solid-solid transformation. To better understand the nature of complex, orientation-dependent lattice rotation, we designed heat profiles of the continuous wave laser by beam shaping, fabricated larger Sb2S3 crystal dots in Sb2S3 glass, and investigated the lattice rotation where the crystal could grow in all radial directions under a circular thermal gradient. The results show that the rate of lattice rotation is highly anisotropic and depends on crystallographic direction. The nature of this rotation is the same in crystals of different orientation relative to the surface. The growth directions that align with the slip planes show the highest rate of rotation and the rotation rate gradually decreases away from this direction. Additionally, the presence of multiple growth directions results in a complicated rotation system. We suggest that the growth front influences the density of dislocations introduced during growth under confinement and thus affects the lattice rotation rate in these crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗
DOE OSTI2025

Unveiling the nature of Ga-based chalcogenides for electrical switching selectors

Three-dimensional phase-change memory with stackable crossbar architecture is a promising technology to meet the urgent demands for high-density storage and rapid information processing in the era of explosive data growth. The performance depends strongly on the properties of ovonic threshold switching (OTS) selectors, which control the on/off states of memory units. Amorphous GaS serves as an outstanding OTS material, distinguished by its sizable mobility gap and high crystallization temperature, while the underlying mechanism continues to be inadequately comprehended. Here, in this work, we systematically studied the structural and electronic properties of amorphous Ga-X (X = S/Se/Te) using first-principles calculations. The results show that Ga atoms adopt tetrahedral motifs, while S/Se/Te atoms predominantly exhibit the structure of a distorted triangular pyramid. This structural arrangement is ascribed to the substantial dative bonds formed by the lone-pair electrons of the anions and the vacant sp3 orbitals around Ga atoms. Large mobility gaps (e.g., GaS: 2.43 eV, GaSe: 1.76 eV, GaTe: 1.26 eV) and distinct mid-gap states (e.g., ∼0.66 eV above valence band tail) ensure that these three chalcogenide glasses can be switched on under an external electric field while effectively suppressing leakage current without a bias, and the defect electronic states originate from short, robust Ga-Ga bonds due to the formation of distorted chain-like local structures. Our research elucidates the mechanisms of amorphous Ga-X as OTS materials, enriching the spectrum of electrical switching selectors by incorporating III-VI chalcogenides. This inclusion offers novel opportunities for the refinement and optimization of high-density integrated memory systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nitrogen: A promising doping strategy for high-performance ovonic threshold switching selectors

The Ovonic Threshold Switching (OTS) selector serves as an essential component in the development of three-dimensional high-density memory integration technology. Nevertheless, the state-of-the-art high-performance OTS materials usually contain toxic elements such as arsenic (As), posing significant risks to both environmental and human health. Nitrogen (N), which belongs to the same group as arsenic (As), has emerged as a highly promising alternative for As doping. However, the underlying mechanisms that govern N-based OTS materials have not yet been extensively investigated. In this study, we delve into the effects of N doping on the structural, bonding, and electronic properties of amorphous GeSe (a-GeNSe) by ab initio molecular dynamics simulations to bridge the knowledge gap. Our findings indicate that upon N doping in a-GeSe, the formation of robust Ge-N bonds, along with N-centered tetrahedral and triangular structures, resulting in the sluggish atomic movement that enhances the thermal stability and endurance of a-GeNSe. The OTS characteristics are significantly influenced by the material’s electronic band structure, and thus the relatively slow performance drift can be attributed to the stabilization of mid-gap states, a result of N doping which effectively slows down the aging process of chalcogenide glass. Moreover, the increased mobility gap in a-GeNSe raises the threshold voltage (V th ), making it more compatible with commercially available phase-change memory materials. Furthermore, our findings reveal the extensive impact of the N element on a typical OTS material and offer valuable perspectives for alternative doping strategies that could potentially supplant As practices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Examining phase separation and crystallization in glasses with X-ray nano-computed tomography

X-ray nano-computed tomography (nano-CT) is a powerful technique to characterize and visualize 3 dimensional (3D) phenomena in complex glasses at the nanoscale. This technique can offer a unique opportunity to explore the intricate morphology of multicomponent glass and glass-ceramic samples, due to its low X-ray energy and high spatial resolution (down to 50 nm). In the current demonstration paper, nano-CT provided insight into crystallization and phase separation, as well as a variety of other phenomena, including corrosion, fracture, and porosity. At scales ranging from 100 to 20 μm, the microstructures of phase separation in borosilicate, complex silicate, and chalcogenide glass compositions were examined. In addition, crystallites present in simulant nuclear waste glasses, volcanic glasses, and other related samples were explored. Nano-CT analysis can add to the understanding of (1) the formation processes, (2) distributions, interactions, and compositions of phases, and (3) the mechanisms, structures, and growth of crystallization and phase separation. Nano-CT offers wide potential in the field of glass science, especially when (1) common characterization methods are insufficient, (2) simple sample preparation is required, (3) 3D rendering is needed, or (4) compelling images of small, complex features are desired.

36 MATERIALS SCIENCE↗