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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga 2 O 3

Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while maintaining good mobility have been big challenges in wide band gap materials. Here P-type and n-type conductivity was introduced in β-Ga 2 O 3 , an ultra-wide band gap oxide, by controlling hydrogen incorporation in the lattice without further doping. Hydrogen induced a 9-order of magnitude increase of n-type conductivity with donor ionization energy of 20 meV and resistivity of 10 -4 Ω.cm. The conductivity was switched to p-type with acceptor ionization energy of 42 meV by altering hydrogen incorporation in the lattice. Density functional theory calculations were used to examine hydrogen location in the Ga 2 O 3 lattice and identified a new donor type as the source of this remarkable n-type conductivity. Positron annihilation spectroscopy measurements confirm this finding and the interpretation of the experimental results. This work illustrates a new approach that allows a tunable and reversible way of modifying the conductivity of semiconductors and it is expected to have profound implications on semiconductor field. At the same time, it demonstrates for the first time p-type and remarkable n-type conductivity in Ga 2 O 3 which should usher in the development of Ga 2 O 3 devices and advance optoelectronics and high-power devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Modulating the thermal conductivity in hexagonal boron nitride via controlled boron isotope concentration

Hexagonal boron nitride (h-BN) has been predicted to exhibit an in-plane thermal conductivity as high as ~ 550 W m –1 K –1 at room temperature, making it a promising thermal management material. However, current experimental results (220–420 m –1 K –1 ) have been well below the prediction. Here, we report on the modulation of h-BN thermal conductivity by controlling the B isotope concentration. For monoisotopic 10 B h-BN, an in-plane thermal conductivity as high as 585 W m –1 K –1 is measured at room temperature, ~ 80% higher than that of h-BN with a disordered isotope concentration (52%:48% mixture of 10 B and 11 B). The temperature-dependent thermal conductivities of monoisotopic h-BN agree well with first principles calculations including only intrinsic phonon-phonon scattering. Our results illustrate the potential to achieve high thermal conductivity in h-BN and control its thermal conductivity, opening avenues for the wide application of h-BN as a next-generation thin-film material for thermal management, metamaterials and metadevices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Enhanced Salt Removal by Unipolar Ion Conduction in Ion Concentration Polarization Desalination

Chloride ion, the majority salt in nature, is ~52% faster than sodium ion (D Na+ = 1.33, D Cl- = 2.03[10 -9 m 2 s -1 ]). Yet, current electrochemical desalination technologies (e.g. electrodialysis) rely on bipolar ion conduction, removing one pair of the cation and the anion simultaneously. Here, we demonstrate that novel ion concentration polarization desalination can enhance salt removal under a given current by implementing unipolar ion conduction: conducting only cations (or anions) with the unipolar ion exchange membrane stack. Combining theoretical analysis, experiment, and numerical modeling, we elucidate that this enhanced salt removal can shift current utilization (ratio between desalted ions and ions conducted through electrodes) and corresponding energy efficiency by the factor ~(D - –D + )/(D - + D + ). Specifically for desalting NaCl, this enhancement of unipolar cation conduction saves power consumption by ~50% in overlimiting regime, compared with conventional electrodialysis. Recognizing and utilizing differences between unipolar and bipolar ion conductions have significant implications not only on electromembrane desalination, but also energy harvesting applications (e.g. reverse electrodialysis).

42 ENGINEERING↗
DOE OSTI2015

Electrical conductivity in two mixed-valence liquids

In this work, two different room-temperature liquid systems were investigated, both of which conduct a DC electrical current without decomposition or net chemical transformation. DC electrical conductivity is possible in both cases because of the presence of two different oxidation states of a redox-active species. One system is a 1:1 molar mixture of n -butylferrocene (BuFc) and its cation bis(trifluoromethane)sulfonimide salt, [BuFc + ][NTf 2 - ], while the other is a 1:1 molar mixture of TEMPO and its cation bis(trifluoromethane)sulfonimide salt, [TEMPO + ][NTf 2 - ]. The TEMPO–[TEMPO + ][NTf 2 - ] system is notable in that it is an electrically conducting liquid in which the conductivity originates from an organic molecule in two different oxidation states, with no metals present. Single-crystal X-ray diffraction of [TEMPO + ][NTf 2 - ] revealed a complex structure with structurally different cation–anion interactions for cis - and trans [NTf 2 - ] conformers. The electron transfer self-exchange rate constant for BuFc/BuFc + in CD 3 CN was determined by 1 H NMR spectroscopy to be 5.4 × 10 6 M -1 s -1 . The rate constant allowed calculation of an estimated electrical conductivity of 7.6 × 10 -5 Ω -1 cm -1 for BuFc–[BuFc + ][NTf 2 - ], twice the measured value of 3.8 × 10 -5 Ω -1 cm -1 . Similarly, a previously reported self-exchange rate constant for TEMPO/TEMPO + in CH 3 CN led to an estimated conductivity of 1.3 × 10 -4 Ω -1 cm -1 for TEMPO–[TEMPO + ][NTf 2 - ], a factor of about 3 higher than the measured value of 4.3 × 10 -5 Ω -1 cm -1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Interconnected ionic domains enhance conductivity in microphase separated block copolymer electrolytes

Block copolymer electrolytes (BCEs) represent an attractive choice as solid-state ionic conductors for electrochemical technologies used in energy storage and conversion, water treatment, sensors, and data storage and processing. Unlocking the maximum ionic conductivity of BCEs requires an intimate understanding as to how the microphase separated structure influences transport properties. However, elucidating such knowledge remains elusive due to the challenging task of precisely engineering BCEs with a defined structure in bulk materials. In this work, we examined BCEs in a thin film format because it was amenable to attaining BCEs with a desired nanostructure. Specifically, we systematically investigated anion-conducting BCEs with different degrees of connectivity of the ionic domains. For the first time, we demonstrate that increasing terminal defects in the ionic domain from 1 terminal defect per mu m(2) to 20 terminal defects per mu m(2) ( a relatively small amount of defects) decreased ionic conductivity by 67% compared to the maximum value attained. Conversely, maximizing ionic domain connectivity increased the ionic conductivity by two-fold over a non-ordered BCE film. These experiments highlight that microphase separation alone was insufficient for ameliorating ionic conductivity in BCEs. Rather, microphase separation coupled with complete ionic domain connectivity realized BCEs with significantly enhanced ionic conductivity.

Arges, Christopher G. (ORCID:0000000317038323)↗
DOE OSTI2020

Systematic over-estimation of lattice thermal conductivity in materials with electrically-resistive grain boundaries

Reducing the thermal conductivity κ of a material via nano-structuring to create small grain sizes is one of the most common strategies to improve thermoelectric materials. In such polycrystalline materials heat carrying phonons are scattered at the grain boundaries, which directly improves the thermoelectric quality factor and ultimately the figure-of-merit zT. In some cases, however, such as in Mg 3 Sb 2 , SnSe, and Mg 2 Si an opposite trend is found where higher lattice thermal conductivity reported in small grain polycrystalline material than in large grain or single crystal materials. This unphysical result indicates a problem with the conventional use of the Wiedemann–Franz law. Here, we trace this problematic finding to the electrical resistance at the grain boundaries, which leads to an overestimation of the phonon or lattice contribution of the thermal conductivity κ L . In materials with significant grain boundary electrical resistance, the estimated electronic contribution to the thermal conductivity LσT is low because the measured electrical conductivity σ is low. However within the grain electrons may still be transporting more heat than the total conductivity suggests, leading to an overestimation of κ L if the conventional κ L = κ – LσT is used with the measured values of κ and σ. Here, the overestimation of κL in small-grain samples is shown to be pervasive across a broad range of thermoelectric materials, including Mg 3 Sb 2 , Mg 2 Si, PbTe, PbSe, SnSe, (Hf,Zr)CoSb, CoSb 3 , and Bi 2 Te 3 alloys, and a correction is necessary to properly understand and predict their charge and heat transport.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Molecular conducting magnetic heterostructures

Building molecular conducting magnets has been of considerable interest due to their metallic transport and magnetic properties. Conjugated aniline anions and transition-metal cations are recognized to synthesize such π–d interaction frameworks. Here, an interfacial assembly of quasi-two-dimensional aniline heterojunction frameworks is developed, which consists of a proton-aniline conducting layer (conductivity of 9.2 × 10 2 S cm -1 ) and a transition metal–aniline magnetic layer. The two-dimensional aniline coordination framework with pronounced π–d interactions is indispensable for obtaining ordered spin states and metallic transport conductivity. We apply optical and Raman spectroscopy to study the interactions between the metal cations and nitrogen atoms in the aniline chains. The bilayer heterostructure maintains a high conductivity of 3.5 × 10 2 S cm -1 and increased magnetization, while the coupling of metallic conducting and magnetic layers leads to an enhanced magnetoconductance of 0.4% under a magnetic field of 70 kOe.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Poly(norbornene) anion conductive membranes: homopolymer, block copolymer and random copolymer properties and performance

It has previously been shown that phase-separated block copolymers with non-ion conducting (hydrophobic) blocks and ion conducting (hydrophilic) blocks can form efficient ion conducting channels with high ionic mobility and conductivity. Block copolymers can provide a means for phase segregation and ion channel formation while homopolymers and random copolymers have been shown to have lower ion mobility. In this study, the properties of poly(norbornene) based anion exchange membranes (AEMs) comprising homopolymers, block copolymers, and random copolymers with high ion-exchange capacity (IEC) (3.48–4.55 meq. g -1 ) have been investigated and compared. The polymers were cross-linked with N,N,N',N'-tetramethyl-1,6-hexanediamine before casting the membranes to avoid excessive water swelling due to high water uptake. It was shown that high ionic conductivity can be achieved in both random copolymers and homopolymers even in the absence of microphase-separated structures. For example, the conductivity of a random copolymer was 194 mS cm -1 at 80 °C, which was comparable to the block copolymer, 201 mS cm -1 at 80 °C. The H 2 /O 2 fuel cell performance of random copolymer composite membranes showed a peak power density of 3.05 W cm -2 and peak current density of 7.85 A cm -2 at 80 °C compared to block copolymer membranes (peak power density of 3.21 W cm -2 and peak current density of 8.27 A cm -2 at 80 °C). It is more critical that high water transport be achieved in AEMs than achieving a phase-segregated morphology. Finally, the homopolymer, block copolymer, and random copolymer membranes showed <1.35% degradation after aging in 1 M NaOH at 80 °C for 1000 h.

08 HYDROGEN↗
DOE OSTI2023

Low thermal conductivity in Bi 8 CsO 8 SeX 7 (X = Cl, Br) by combining different structural motifs

Understanding the structure–property relationships of materials in order to supress thermal conductivity is crucial for developing efficient thermoelectric generators and thermal barrier coatings. Low thermal conductivity materials can often contain a single dominant phonon scattering mechanism. Here, we highlight how combining different structural features into one material can aid in the design and identification of new materials with low thermal conductivities. We synthesise two new mixed-anion materials, Bi 8 CsO 8 SeX 7 (X = Cl and Br), with low thermal conductivities of 0.27(2) and 0.22(2) W m -1 K -1 respectively, measured along their c-axes at room temperature. The Bi 8 CsO 8 SeX 7 materials possess a combination of bond strength hierarchies, Cs + vacancies, and low frequency Cs + rattling. These different features significantly inhibit phonon transport along different crystallographic directions. Due to sharp bond strength contrast between the van der Waals gaps and [Bi 2 O 2 ] 2+ layers, the Bi 8 CsO 8 SeX 7 materials exhibit thermal conductivities <50% of the theoretical minimum when measured along the stacking direction. Conversely, the thermal conductivity associated with the ab-plane is reduced by Cs + rattling when compared to the structurally and compositionally related BiOCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Microscopic origin of the 1.3 G{sub 0} conductance observed in oxygen-doped silver quantum point contacts

Besides the peak at one conductance quantum, G{sub 0}, two additional features at ∼0.4 G{sub 0} and ∼1.3 G{sub 0} have been observed in the conductance histograms of silver quantum point contacts at room temperature in ambient conditions. In order to understand such feature, here we investigate the electronic transport and mechanical properties of clean and oxygen-doped silver atomic contacts by employing the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, unlike clean Ag single-atom contacts showing a conductance of 1 G{sub 0}, the low-bias conductance of oxygen-doped Ag atomic contacts depends on the number of oxygen impurities and their binding configuration. When one oxygen atom binds to an Ag monatomic chain sandwiched between two Ag electrodes, the low-bias conductance of the junction always decreases. In contrast, when the number of oxygen impurities is two and the O-O axis is perpendicular to the Ag-Ag axis, the transmission coefficients at the Fermi level are, respectively, calculated to be 1.44 for the junction with Ag(111) electrodes and 1.24 for that with Ag(100) electrodes, both in good agreement with the measured value of ∼1.3 G{sub 0}. The calculated rupture force (1.60 nN for the junction with Ag(111) electrodes) is also consistent with the experimental value (1.66 ± 0.09 nN), confirming that the measured ∼1.3 G{sub 0} conductance should originate from Ag single-atom contacts doped with two oxygen atoms in a perpendicular configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effects of hydrogen atoms on surface conductivity of diamond film

To investigate the effects of surface chemisorbed hydrogen atoms and hydrogen atoms in the subsurface region of diamond on surface conductivity, models of hydrogen atoms chemisorbed on diamond with (100) orientation and various concentrations of hydrogen atoms in the subsurface layer of the diamond were built. By using the first-principles method based on density functional theory, the equilibrium geometries and densities of states of the models were studied. The results showed that the surface chemisorbed hydrogen alone could not induce high surface conductivity. In addition, isolated hydrogen atoms in the subsurface layer of the diamond prefer to exist at the bond centre site of the C-C bond. However, such a structure would induce deep localized states, which could not improve the surface conductivity. When the hydrogen concentration increases, the C-H-C-H structure and C-3H{sub bc}-C structure in the subsurface region are more stable than other configurations. The former is not beneficial to the increase of the surface conductivity. However, the latter would induce strong surface states near the Fermi level, which would give rise to high surface conductivity. Thus, a high concentration of subsurface hydrogen atoms in diamond would make significant contributions to surface conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Microscopic conductivity of lattice fermions at equilibrium. I. Non-interacting particles

We consider free lattice fermions subjected to a static bounded potential and a time- and space-dependent electric field. For any bounded convex region ℛ ⊂ ℝ{sup d} (d ≥ 1) of space, electric fields E within R drive currents. At leading order, uniformly with respect to the volume |R| of R and the particular choice of the static potential, the dependency on E of the current is linear and described by a conductivity (tempered, operator-valued) distribution. Because of the positivity of the heat production, the real part of its Fourier transform is a positive measure, named here (microscopic) conductivity measure of R, in accordance with Ohm’s law in Fourier space. This finite measure is the Fourier transform of a time-correlation function of current fluctuations, i.e., the conductivity distribution satisfies Green–Kubo relations. We additionally show that this measure can also be seen as the boundary value of the Laplace–Fourier transform of a so-called quantum current viscosity. The real and imaginary parts of conductivity distributions are related to each other via the Hilbert transform, i.e., they satisfy Kramers–Kronig relations. At leading order, uniformly with respect to parameters, the heat production is the classical work performed by electric fields on the system in presence of currents. The conductivity measure is uniformly bounded with respect to parameters of the system and it is never the trivial measure 0 dν. Therefore, electric fields generally produce heat in such systems. In fact, the conductivity measure defines a quadratic form in the space of Schwartz functions, the Legendre–Fenchel transform of which describes the resistivity of the system. This leads to Joule’s law, i.e., the heat produced by currents is proportional to the resistivity and the square of currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Nanoscale current spreading analysis in solution-processed graphene oxide/silver nanowire transparent electrodes via conductive atomic force microscopy

We use conductive atomic force microscopy (CAFM) to study the origin of long-range conductivity in model transparent conductive electrodes composed of networks of reduced graphene oxide (rGO{sub X}) and silver nanowires (AgNWs), with nanoscale spatial resolution. Pristine networks of rGO{sub X} (1–3 monolayers-thick) and AgNWs exhibit sheet resistances of ∼100–1000 kΩ/□ and 100–900 Ω/□, respectively. When the materials are deposited sequentially to form bilayer rGO{sub X}/AgNW electrodes and thermally annealed at 200 °C, the sheet resistance reduces by up to 36% as compared to pristine AgNW networks. CAFM was used to analyze the current spreading in both systems in order to identify the nanoscale phenomena responsible for this effect. For rGO{sub X} networks, the low intra-flake conductivity and the inter-flake contact resistance is found to dominate the macroscopic sheet resistance, while for AgNW networks the latter is determined by the density of the inter-AgNW junctions and their associated resistance. In the case of the bilayer rGO{sub X}/AgNWs' networks, rGO{sub X} flakes are found to form conductive “bridges” between AgNWs. We show that these additional nanoscopic electrical connections are responsible for the enhanced macroscopic conductivity of the bilayer rGO{sub X}/AgNW electrodes. Finally, the critical role of thermal annealing on the formation of these nanoscopic connections is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Grain boundary dominated electrical conductivity in ultrananocrystalline diamond

Here, N-type electrically conductive ultrananocrystalline diamond (UNCD) films were deposited using the hot filament chemical vapor deposition technique with a gas mixture of H 2 , CH 4 and NH 3 . Depending on the deposition temperature and ammonia feed gas concentration, which serves as a nitrogen source, room temperature electrical conductivities in the order of 10 –2 to 5 × 10 1 S/cm and activation energies in the meV range were achieved. In order to understand the origin of the enhanced electrical conductivity and clarify the role of ammonia addition to the process gas, a set of UNCD films was grown by systematically varying the ammonia gas phase concentration. These samples were analyzed with respect to their morphology and electrical properties as well as their carbon and nitrogen bonding environments. Temperature dependent electrical conductivity measurements (300–1200 K) show that the electrical conductivity of the samples increases with temperature. The near edge x-ray absorption fine structure measurements reveal that the electrical conductivity of the UNCD films does not correlate directly with ammonia addition, but depends on the total amount of sp 2 bonded carbon in the deposited films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Thermal conductivity of GaN single crystals: Influence of impurities incorporated in different growth processes

The thermal conductivity of GaN crystals grown by different techniques is analyzed using the 3ω method in the temperature range of 30 K to 295 K. GaN wafers grown by the ammonothermal method show a significant variation in thermal conductivity at room temperature with values ranging between 164 W m -1 K -1 and 196 W m -1 K -1 . GaN crystals produced with the sodium flux and hydride vapor phase epitaxy methods show results of 211 W m -1 K -1 and 224 W m -1 K -1 , respectively, at room temperature. Analysis using secondary ion mass spectrometry indicates varying amounts of impurities between the respective crystals and explains the behavior of thermal conductivity trends in the samples. The observed difference between thermal conductivity curves suggests that scattering of phonons at point defects dominates the thermal conductivity of GaN within the investigated temperature range. Finally, deviations of model curves from thermal conductivity measurements and disparities between modelled characteristic lengths and actual sample thicknesses indicate that phonon resonances are active in GaN.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Polarization-dependent local conductivity and activation energy in KTiOPO 4

We study the local conductivity properties of KTiOPO4 using conductive atomic force microscopy in ultrahigh vacuum (UHV). We show that domains with opposite orientations have different conductivity values. We research the temperature dependence of the local conductivity and report a difference in the activation energy of 25% between different domains. Moreover, we show that the local conductivity increases with the number of biased-scans. Lastly, it is found that the domain wall conductivity previously observed at ambient conditions vanishes in UHV. Our results are discussed in terms of the screening effects and surface conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Frequency-domain hot-wire sensor and 3D model for thermal conductivity measurements of reactive and corrosive materials at high temperatures

High temperature solids and liquids are becoming increasingly important in next-generation energy and manufacturing systems that seek higher efficiencies and lower emissions. Accurate measurements of thermal conductivity at high temperatures are required for the modeling and design of these systems, but commonly employed time-domain measurements can have errors from convection, corrosion, and ambient temperature fluctuations. Here, we describe the development of a frequency-domain hot-wire technique capable of accurately measuring the thermal conductivity of solid and molten compounds from room temperature up to 800 °C. Therefore, by operating in the frequency-domain, we can lock into the harmonic thermal response of the material and reject the influence of ambient temperature fluctuations, and we can keep the probed volume below 1 µl to minimize convection. The design of the microfabricated hot-wire sensor, electrical systems, and insulating wire coating to protect against corrosion is covered in detail. Furthermore, we discuss the development of a full three-dimensional multilayer thermal model that accounts for both radial conduction into the sample and axial conduction along the wire and the effect of wire coatings. The 3D, multilayer model facilitates the measurement of small sample volumes important for material development. A sensitivity analysis and an error propagation calculation of the frequency-domain thermal model are performed to demonstrate what factors are most important for thermal conductivity measurements. Finally, we show thermal conductivity measurements including model data fitting on gas (argon), solid (sulfur), and molten substances over a range of temperatures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

A new model for the effective thermal conductivity of polycrystalline solids

We introduce a novel model for the effective thermal conductivity of polycrystalline solids based on the thin-interface description of grain boundaries (GBs). In contrast to existing models, our new model treats a GB as an autonomous “phase” with its own thermal conductivity. The Kapitza resistance/conductance of a thin interface is then derived in terms of the interface thermal conductivity and width. In turn, the effective thermal conductivity of polycrystals is derived in terms of grain size, grain and GB conductivities, and GB width. This treatment allows the model to simulate the change of the Kapitza resistance/conductance with segregation/doping, GB structure/phase transition, or GB decohesion. Moreover, since the model assumes a finite width for GBs, it is expected to give better predictions than its sharp-interface-based counterparts for nanoscale grains. The predictions of the new model deviate from the corresponding ones from existing models by 1%–100% as the grain size approaches the GB width. High-fidelity finite-element simulations were conducted to validate the predictions of the new model. These simulations proved the higher accuracy of the new model. We also discuss how to generalize this treatment to other types of interfaces in heterogeneous materials. The advantages and limitations of the new model are summarized, and some future directions are highlighted.

36 MATERIALS SCIENCE↗