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At least 649 records · Page 36

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DOE OSTI2020

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ - or X -point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ -, L -, or W -point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W -point to the valence band maximum. We do this by constructing an “orbital phase diagram” to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Crystalline Structure-Dependent Mechanical and Thermoelectric Performance in Ag 2 Se 1–x S x System

Self-powered wearable electronics require thermoelectric materials simultaneously with a high dimensionless figure of merit (zT) and good flexibility to convert the heat discharged by the human body into electricity. Ag 2 (S,Se)-based semiconducting materials can well satisfy these requirements, and thus, they are attracting great attention in thermoelectric society recently. Ag 2 (S,Se) crystalizes in an orthorhombic structure or monoclinic structure, depending on the detailed S/Se atomic ratio, but the relationship between its crystalline structure and mechanical/thermoelectric performance is still unclear to date. In this study, a series of Ag 2 Se 1–x S x (x = 0, 0.1, 0.2, 0.3, 0.4, and 0.45) samples were prepared and their mechanical and thermoelectric performance dependence on the crystalline structure was systematically investigated. x = 0.3 in the Ag 2 Se 1–x S x system was found to be the transition boundary between orthorhombic and monoclinic structures. Mechanical property measurement shows that the orthorhombic Ag 2 Se 1–x S x samples are brittle while the monoclinic Ag 2 Se 1–x S x samples are ductile and flexible. In addition, the orthorhombic Ag 2 Se 1–x S x samples show better electrical transport performance and higher zT than the monoclinic samples under a comparable carrier concentration, most likely due to their weaker electron-phonon interactions. This study sheds light on the further development of flexible inorganic TE materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Electronic and Structural Properties of the Polymer-Electrolyte Interphase in Electrochemically Doped Polymers

The advance of soft, polymer-based (photo)electrochemical energy transformation and storage applications requires a framework for polymer and electrolyte design that includes a deep understanding of the polymer–electrolyte interphase. Here, we report on the investigations of two napthalenediimide (NDI)–bithiophene (T2)-based semiconducting copolymers using computational modeling and in situ, ex situ, and operando techniques to reveal how changes in electrolyte and polymer chemistry modulate the electronic and structural properties of polymer electrodes during electrochemical (de)doping. These systems are shown to host an ensemble of polarons, in contrast with the single polaron-like character often reported, whose properties vary with the nature of the local environment. Importantly, these polarons serve as reporters of the nanoscale environments in which they reside. We demonstrate that controlling the polymer and electrolyte chemistry regulates the nature of the charge carriers generated upon electrochemical doping and/or exciton dissociation in a photoelectrochemical solar cell: For instance, divalent counterions enable polaron and bipolaron formation at lower reducing potentials, while supporting more bipolaron formation than monovalent counterions. A novel application of NEXAFS reveals insights into charge (de)localization, providing a pathway for future investigation of electron transport mechanisms. Finally, simulations of polymer swelling of an amorphous interphase show that charge formation has a large impact on polymer swelling and ion penetration. These studies deliver insights to enable the control of charge-carrier and ion transport, the rates of electron transfer and catalytic efficiency, device stability, and overall device performance.

14 SOLAR ENERGY↗

DOE OSTI2020

Methods of preparing single-walled carbon nanotube networks

Methods for determining desired doping conditions for a semiconducting single-walled carbon nanotube (s-SWCNT) are provided. One exemplary method includes doping each of a plurality of s-SWCNT networks under a respective set of doping conditions; determining a thermoelectric (TE) power factor as a function of a fractional bleach of an absorption spectrum for the plurality of s-SWCNT networks doped under the respective sets of doping conditions; and using the function to identify one of the TE power factors within a range of the fractional bleach of the absorption spectrum. The identified TE power factor corresponds to the desired doping conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Tailored nanopost arrays (NAPA) for laser desorption ionization in mass spectrometry

The production and use of semiconducting nanopost arrays made by nanofabrication is described herein. These nanopost arrays (NAPA) provide improved laser ionization yields and controllable fragmentation with switching or modulation capabilities for mass spectrometric detection and identification of samples deposited on them.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Tailored nanopost arrays (NAPA) for laser desorption ionization in mass spectrometry

Vertes, Akos↗

DOE OSTI2021

Methods of preparing single-walled carbon nanotube networks

Avery, Azure Dee↗

DOE OSTI2020

The organic redox transistor for neuromorphic computing

Inspired by the in-memory computing architectures of biological systems, neuromorphic computing using crossbar arrays of artificial synapses based on non-volatile memory (NVM) devices with variable conductances has emerged as a new paradigm to enable massively parallel and ultra-low power computing hardware for data centric applications. Although inference has been demonstrated successfully using crossbars based on a variety of NMV technologies, efficient learning and scaling to large arrays (>10 6 elements) remains a challenge due to the synaptic elements' non-ideal electrical characteristics which degrades ANN accuracy. A further challenge is that in the conductive state memristors draw large currents >μA resulting in significant voltage drops in the interconnect wires and increased probability of failure in scaled arrays. We suggest the organic polymer redox transistor (RT) is an alternate approach that could solve many of these challenges, enabling both inference and parallel outer product updates, as recently demonstrated by Fuller et al. An RT consists of redox-active channel and gate electrodes in contact with a liquid or solid electrolyte. lon insertion through the electrolyte controls the channel electronic conductivity, while electron transfer through an external circuit maintains overall charge neutrality. Unlike a rechargeable battery, in the RT the voltage built-up across the electrolyte is kept to a minimum (typically <100 mV) by using the same material for the gate and channel. Elimination of the voltage offset simplifies integration of the RT into programmable arrays by enabling the use of various selectors. RTs based on inorganic and organic materials have been recently demonstrated with conductance tuning occurring at potentials of just a few mV and hundreds to thousands of linearly and symmetrically programmable conductance states, enabling near ideal accuracy in neural network simulations. Introduced in the 1980's, redox transistors with metallic gate electrodes and organic channel materials, also known as organic electrochemical transistors (OECTs), have been explored for a variety of applications such as chem- and bio-sensing, neural interfaces, and low cost printed circuits. A typical channel material for OECTs is the conducting polymer poly(3,4-ethylenedioxythiophene) doped with poly(styrene sulfonate) (PEDOT:PSS). PEDOT is a p-type semiconducting polymer with mobile positively charged polarons that hop chain-to-chain.

Talin, Albert Alec↗

DOE OSTI2021

Methods for nondestructive dispersing of carbon nanomaterials in water

A method termed “superacid-surfactant exchange” (S2E) for the dispersion of carbon nanomaterials in aqueous solutions. This S2E method enables nondestructive dispersion of carbon nanomaterials (including single-walled carbon nanotubes, double-walled carbon nanotubes, multi-wall carbon nanotubes, and graphene) at rapidly and at large scale in aqueous solution without a requirement for expensive or complicated equipment. Dispersed carbon nanotubes obtained from this method feature long length, low defect density, high electrical conductivity, and in the case of semiconducting single-walled carbon nanotubes, bright photoluminescence in the near-infrared.

Wang, Yuhuang↗

DOE OSTI2022

Modular power conversion system with galvanic insulation

A modular power conversion system is provided which includes a plurality of building blocks comprised of transformers and power conversion bridges, and a high frequency AC link that transfers power and provides galvanic isolation between the building blocks. The high frequency link includes an insulating tube separating an AC link conductor and the building blocks. The insulating tube is further provided with conductive or semiconductive layers on its inner and outer surfaces for referencing them to the electric potentials of the adjacent conductors and windings, thereby placing the high electric fields substantially directly across the tube and reducing electric fields and partial discharge or corona in the adjoining space or media. The building blocks may be arranged in multiple stacks for DC or AC interface, preferably with neutral or lower voltage connections at the outer edges of the stacks and higher voltage terminals at the centers of the stack.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Ultramicro to mesopore frameworks for selective separation and storage of noble gases

Methods and materials for the selective capture and storage of preselected materials from gas streams using metal organic framework (MOF) materials are described. In various embodiments preselected target material gases could include noble gasses such as Kr, Xe, Rn, Arultramicro to mesopore frameworks for selective separation and storage of noble gases, other gasses such as I2 or other particular isotopes either naturally occurring or man-made, or another preselected gas capture material such as a target material for legal, regulatory or treaty compliance, or a preselected material from a particular process such as a cleaning or etching agent from semiconducting or microelectronic manufacture, or a portion of an anesthetic gas such as nitrous oxide, isoflurane, sevoflurane or a fluorinated ethers.

Thallapally, Praveen K.↗

DOE OSTI2022

Axially-integrated epitaxially-grown tandem wire arrays

A photoelectrode, methods of making and using, including systems for water-splitting are provided. The photoelectrode can be a semiconducting material having a photocatalyst such as nickel or nickel-molybdenum coated on the material. The photoelectrode includes an elongated axially integrated wire having at least two different wire compositions.

Lewis, Nathan S.↗

DOE OSTI2022

Compositions for solution processing of perovskites and methods of making the same

The present disclosure relates to a composition that includes a perovskite crystal, where the perovskite crystal is in the form of a powder, and the perovskite crystal is semiconducting and photovoltaically active.

van Hest, Marinus Franciscus Antonius Maria↗

DOE OSTI2023

Search for High-Pressure Silicon Phases: Reaching the Extreme Conditions with High-Intensity Laser Irradiation

Controlling electronic and optical properties of semiconducting materials could substantially expand their functionality and enable new pathways for the formation of ‘smart’ materials for emerging innovative applications. An emerging new path for the synthesis of exotic silicon (Si) polymorphs is irradiation of bulk diamond-cubic Si by ultrashort laser pulses at relativistic intensity above 1019 W/cm2. Exotic polymorphs are formed due to interaction with MeV-energy electrons generated in laser-produced high-temperature plasma state. The unusual Si structures are found in the form of 5–10 nm nanoparticles confined deep in the bulk of 500-μm-thick Si samples. Raman spectroscopy, electron microscopy and X-ray diffraction studies provide an unequivocal evidence of exotic Si phase formation. A key advantage of such relativistic irradiation lies thereby in the fact that large quantities of such exotic Si is synthesised embedded within the bulk diamond-cubic Si and that further the formed Si polymorphs are stable at ambient temperature and pressure. They are thus available for further studies for electronic applications in selective band gap engineering.

Rapp, Ludovic↗

DOE OSTI2023

Anisotropy in Thermal Conductivity of Ga2O3 under Irradiation: Ab-initio Investigations

Ga2O3 is a wide-bandgap semiconducting material known for its high breakdown electric field and thermal stability. Its various crystalline forms have shown great potential in power electronics, optoelectronics, and high-temperature applications. Specifically, ß-Ga2O3 has been recognized for its suitability in neutron and gamma radiation detection, making it ideal for sensor and detector applications [1]. Notably, ß-Ga2O3 exhibits anisotropic thermal conductivity, meaning that the magnitude of thermal conductivity varies with the crystallographic direction [2]. Under neutron irradiation, Ga2O3 undergoes a significant phenomenon, resulting in the formation of Helium bubbles within its crystalline matrix. The presence of Helium in Ga2O3 has been found to influence the material's anisotropic thermal conductivity. In this study, the objectives were twofold: firstly, to employ Density Functional Theory (DFT) to determine the most probable sites of Helium occupation in ß-Ga2O3, and secondly, to investigate the anisotropic variation in thermal conductivity when Helium is present in the crystalline matrix of ß-Ga2O3. These ab-initio DFT studies provide crucial insights into understanding the behavior of Helium in Ga2O3 and its impact on thermal conductivity, which can contribute to further advancements in sensor and detector applications based on this wide-bandgap semiconductor.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Methods of preparing single-walled carbon nanotube networks

Avery, Azure Dee↗

DOE OSTI2025

Optimizing Insulation Design for Transformers in Medium Voltage Power Conversion Systems

Medium-frequency transformers (MFTs) play a crucial role in medium-voltage (MV) solidstate transformer (SST) systems, particularly in extreme fast charging applications. Achieving partial discharge (PD)-free operation while maintaining high power density is a significant challenge due to the high electric field (E-field) stresses inherent in MV applications. This dissertation focuses on the insulation design and optimization of MFTs used in both the main power electronics circuits and auxiliary power supplies. The study begins with an overview of insulation testing methodologies, including high potential tests, basic insulation level tests, and PD tests, which are critical for evaluating MFT insulation reliability. Given the importance of PD-free operation for long-term reliability, particular emphasis is placed on understanding PD mechanisms, including void, corona, and surface discharge, and their mitigation strategies. A high voltage isolated auxiliary power supply is then introduced, utilizing a gapped transformer encapsulated in silicone gel. This design achieves PD-free insulation up to 18 kV RMS while maintaining low coupling capacitance to minimize common-mode current. The proposed solution ensures reliable operation in MV environments and offers a scalable approach for auxiliary power in cascaded SST architectures. To improve MFT insulation in main power conversion circuits, a novel structure is developed using polypropylene sheets and potting compounds to create a void-free air gap, effectively mitigating E-field intensity. A prototype transformer with this insulation structure is built and achieves PD-free operation up to 30 kV RMS. This design is experimentally validated in a resonant converter operating at 46 kW, demonstrating its feasibility for MV SST applications. Further optimization is implemented to enhance MFT performance for dual-active-bridge(DAB) converters by integrating a semiconductive shielding layer within the insulation structure. This shielding layer improves the magnetic coupling coefficient while effectively confining the E-field within high insulation materials, thereby reducing eddy current losses. The optimized MFT achieves PD-free operation at 12.6 kV RMS and is successfully tested in a DAB converter operating at 43 kW, which meets the insulation requirements for a 13.2 kV SST system. This dissertation advances MFT insulation design by introducing and experimentally validating novel approaches that improve high voltage insulation while optimizing magnetic coupling and manufacturability. The proposed insulation structures enable PD-free operation while minimizing insulation material usage and simplifying assembly, making them ideal for high power, high voltage applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Growth of GaAs on single-crystal layered-2D Bi 2 Se 3

This article demonstrates the successful growth of cubic GaAs (111) on single-crystal 2D layered Bi 2 Se 3 (0001) substrates achieved using a cubic ZnSe buffer layer. This growth sequence was chosen based upon observed reactions between Bi 2 Se 3 (0001) substrates and both Ga and Zn. For the conditions used in our MOCVD reactor, triethylgallium (TEGa) interacts strongly with Bi 2 Se 3 to form Ga 2 Se 3 , which can disrupt the nucleation and growth of GaAs. Therefore, a buffer layer is needed which prevents Ga-Bi 2 Se 3 interactions while simultaneously providing a suitable growth surface for GaAs. ZnSe was chosen because it is lattice-matched to GaAs, and can be created by annealing the Bi2Se3 under a diethylzinc (DEZn) flux. A sample utilizing this growth sequence has been grown, characterized and exfoliated as a possible pathway toward reducing the substrate cost for III-V devices such as solar cells.

14 SOLAR ENERGY↗