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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impurity Characterization in Device Quality Hot Filament Chemical Vapor Deposition (HFCVD) Grown 3C Silicon Carbide (3C-SiC) (CRADA CRD-17-00684 Final Report)

BASiC-3C needs advanced characterization of material properties to continue making progress towards high quality 3C-SiC. For over 190 growth runs, BASiC 3C has relied almost exclusively on feedback from commercially available metrology such as cross-sectional FESEM, AFM, Raman, XRD and SIMS. This standard feedback loop has enabled BASiC 3C to "rough-in" growth conditions and achieve growth of epitaxial growth over a 4" wafer size, at respectable growth rates. Still, the material quality deduced from X-ray rocking FWMH and APB density must be further improved to be viable for our industry partners. Electron Spin Resonance (EPR) and time-resolved photoluminescence (TRPL) data and interpretation by an experienced scientist is identified as a critical, yet not commercially readily available feedback that would enable further material improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic structures and ferromagnetism of SnO{sub 2} (rutile) doped with double-impurities: First-principles calculations

The electronic and magnetic properties of double-impurities-doped SnO{sub 2} (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed for double impurities (M1 and M2) from M1 = Cr, and M2 = Mn, and Re. The origins of ferromagnetism are shown to be different in the two cases. For Sn{sub 1-2x}Cr{sub x}Mn{sub x}O2, the hybridization between Cr-3d and O-2p results in Cr becoming ferromagnetic with a magnetic moment of about 5.0 μ{sub B} per supercell. The Cr-and Mn-doped SnO{sub 2} system exhibits half-metallic ferromagnetism. The strong ferromagnetic couplings between local magnetic moments can be attributed to p-d hybridization. In contrast, in (Cr, Re) codoped TiO{sub 2}, the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Re, which would lead to the ferromagnetic through the double-exchange mechanism in transition metal oxides. Since there are two possible couplings between the impurities, we studied both configurations (ferromagnetic and antiferromagnetic (AF)) for double-impurities-doped SnO{sub 2}. Our calculations show that a ferromagnetic alignment of the spins is energetically always more stable than simple AF arrangements, which makes these materials possible candidates for spin injection in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Analysis of electronic properties of different configurations of CNTS with undoped and doped atom

In this paper three types of carbon nanotubes, namely, zigzag (n, 0), armchair (n= m), and chiral (n, m) are investigated with and without doping using simulation technique. The electronic properties like band structure and density of states of these three configurations with different values of n and m vectors are analysed and compared using Atomistix Toolkit (ATK) software. When the band structures of the designed configurations, reported in this paper are compared, it is observed that when the value of (n-m) vector is divisible by three, the CNTs behave as metals, otherwise they behave as semiconductors. The density of states of carbon nanotubes depicts the energy gap around the Fermi level. For the tube with chiral chirality, density of states is zero near the Fermi level, for semiconductor behaviour there is small gap in density of states near Fermi level and gap increases as the behaviour changes to insulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electronic and Quantum Transport Properties of Substitutionally Doped Double-Walled Carbon Nanotubes

A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der Waals bond distance are found to strongly interact upon incorporation of doping atoms in the hexagonal networks. The local perturbation caused by the doping atoms extends over both shells due to a hybridization of their electronic states, yielding a reduction of the backscattering efficiency as compared with two independent single-walled nanotubes. A multiscale approach for the study of transport properties of micrometer-long double-walled carbon nanotubes demonstrates that transitions from the ballistic to the localized regime can occur depending on the type of doping and the energy of the charge carrier. These results shed light on the quantum mechanism by which B and N doping represent an efficient method to create mobility gaps in metallic concentric carbon nanotubes.

Lopez-Bezanilla, Alejandro↗
DOE OSTI2020

Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability

From established to emergent technologies, doping plays a crucial role in all semiconducting devices. Doping could, theoretically, be an excellent technique for improving repressively low transconductances in n-type organic electrochemical transistors – critical for advancing logic circuits for bioelectronic and neuromorphic technologies. However, the technical challenge is extreme: n-doped polymers are unstable in electrochemical transistor operating environments, air and water (electrolyte). Here, the first demonstration of doping in electron transporting organic electrochemical transistors is reported. The ammonium salt tetra-n-butylammonium fluoride is simply admixed with the conjugated polymer poly(N,N’-bis(7-glycol)-naphthalene-1,4,5,8-bis(dicarboximide)-co-2,2’-bithiophene-co-N,N’-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide), and found to act as a simultaneous molecular dopant and morphology-additive. The combined effects enhance the n-type transconductance with improved channel capacitance and mobility. Furthermore, operational and shelf-life stability measurements showcase the first example of water-stable n-doping in a polymer. Overall, the results set a precedent for doping/additives to impact organic electrochemical transistors as powerfully as they have in other semiconducting devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Correlation of the Optical and Magnetic Properties of Bi{sub 2}Te{sub 3}–Sb{sub 2}Te{sub 3} Crystals

The magnetic and optical properties of Bi{sub 2}Te{sub 3}–Sb{sub 2}Te{sub 3} crystals are investigated depending on the ratio of Bi{sub 2}Te{sub 3} and Sb{sub 2}Te{sub 3} components in the solid-solution composition and temperature. The results make it possible to affirm that an abrupt decrease in the magnetic-susceptibility anisotropy at T = 293 K is observed for samples, in which the electron–plasmon interaction is observed according to the data of optical studies. This is caused by the approaching energies of the plasmon and band-to-band transition which form the fundamental-absorption edge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Drift velocity of electrons in quantum wells of selectively doped In{sub 0.5}Ga{sub 0.5}As/Al{sub x}In{sub 1-x}As and In{sub 0.2}Ga{sub 0.8}As/Al{sub x}Ga{sub 1-x}As heterostructures in high electric fields

The field dependence of drift velocity of electrons in quantum wells of selectively doped In{sub 0.5}Ga{sub 0.5}As/Al{sub x}In{sub 1-x}As and In{sub 0.2}Ga{sub 0.8}As/Al{sub x}Ga{sub 1-x}As heterostructures is calculated by the Monte Carlo method. The influence of varying the molar fraction of Al in the composition of the Al{sub x}Ga{sub 1-x}As and Al{sub x}In{sub 1-x}As barriers of the quantum well on the mobility and drift velocity of electrons in high electric fields is studied. It is shown that the electron mobility rises as the fraction x of Al in the barrier composition is decreased. The maximum mobility in the In{sub 0.5}Ga{sub 0.5}As/In{sub 0.8}Al{sub 0.2}As quantum wells exceeds the mobility in a bulk material by a factor of 3. An increase in fraction x of Al in the barrier leads to an increase in the threshold field E{sub th} of intervalley transfer (the Gunn effect). The threshold field is E{sub th} = 16 kV/cm in the In{sub 0.5}Ga{sub 0.5}As/Al{sub 0.5}In{sub 0.5}As heterostructures and E{sub th} = 10 kV/cm in the In{sub 0.2}Ga{sub 0.8}As/Al{sub 0.3}Ga{sub 0.7}As heterostructures. In the heterostructures with the lowest electron mobility, E{sub th} = 2-3 kV/cm, which is lower than E{sub th} = 4 kV/cm in bulk InGaAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-principles ionized-impurity scattering and charge transport in doped materials

Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short- and long-range electron-defect (e-d) interactions on equal footing and allows for efficient interpolation of the e-d matrix elements. Here we combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped silicon over a wide range of temperature and doping concentrations, seamlessly spanning the defect- and phonon-limited transport regimes. The individual contributions of the defect- and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy, and quantum technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Investigation of band offsets and direct current leakage properties of nitrogen doped epitaxial Gd{sub 2}O{sub 3} thin films on Si

Dielectric properties of epitaxial Gd{sub 2}O{sub 3} thin films grown on Si have been found to improve significantly by incorporation of suitable dopants. However, in order to achieve optimum electrical properties from such doped oxides, it is important to understand the correlation between doping and the electronic structure of the material. In the present article, we report about the effect of nitrogen doping on the electronic structure and room temperature dc leakage properties of epitaxial Gd{sub 2}O{sub 3} thin films. Epitaxial Gd{sub 2}O{sub 3}:N thin films were grown on p-type Si (111) substrates by solid source molecular beam epitaxy technique using molecular N{sub 2}O as the nitridation agent. First investigations confirmed the presence of substitutional N in the Gd{sub 2}O{sub 3}:N layers. Incorporation of nitrogen did not affect the structural quality of the oxide layers. X ray photoelectron spectroscopy investigations revealed band gap narrowing in epitaxial Gd{sub 2}O{sub 3} due to nitrogen doping, which leads to reduction in the valence band offset of the Gd{sub 2}O{sub 3}:N layers with Si. DC leakage current measured at room temperature revealed that despite reduction in the band gap and valence band offsets due to N doping, the Gd{sub 2}O{sub 3}:N layers remain sufficiently insulating. A significant reduction of the leakage current densities in the Gd{sub 2}O{sub 3}:N layers with increasing nitrogen content suggests that doping of epitaxial Gd{sub 2}O{sub 3} thin films with nitrogen can be an effective route to eliminate the adverse effects of the oxygen vacancy induced defects in the oxide layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Crossover of electron-electron interaction effect in Sn-doped indium oxide films

We systematically study the structures and electrical transport properties of a series of Sn-doped indium oxide (ITO) films with thickness t ranging from ∼5 to ∼53 nm. Scanning electron microscopy and x-ray diffraction results indicate that the t ≲ 16.8 nm films are polycrystalline, while those t ≳ 26.7 nm films are epitaxially grown along [100] direction. For the epitaxial films, the Altshuler and Aronov electron-electron interaction (EEI) effect governs the temperature behaviors of the sheet conductance σ{sub □} at low temperatures, and the ratios of relative change of Hall coefficient ΔR{sub H}/R{sub H} to relative change of sheet resistance ΔR{sub □}/R{sub □} are ≈2, which is quantitatively consistent with Altshuler and Aronov EEI theory and seldom observed in other systems. For those polycrystalline films, both the sheet conductance and Hall coefficient vary linearly with logarithm of temperature below several tens Kelvin, which can be well described by the current EEI theories in granular metals. We extract the intergranular tunneling conductance of each film by comparing the σ{sub □}(T) data with the predication of EEI theories in granular metals. It is found that when the tunneling conductance is less than the conductance of a single indium tin oxide (ITO) grain, the ITO film reveals granular metal characteristics in transport properties; conversely, the film shows transport properties of homogeneous disordered conductors. Our results indicate that electrical transport measurement can not only reveal the underlying charge transport properties of the film but also be a powerful tool to detect the subtle homogeneity of the film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Room temperature magnetic and dielectric properties of cobalt doped CaCu{sub 3}Ti{sub 4}O{sub 12} ceramics

CaCu{sub 3}Ti{sub 4−x}Co{sub x}O{sub 12} (x = 0, 0.2, 0.4) ceramics were prepared by a conventional solid state reaction, and the effects of cobalt doping on the room temperature magnetic and dielectric properties were investigated. Both X-ray diffraction and energy dispersive X-ray spectroscopy confirmed the presence of Cu and Co rich phase at grain boundaries of Co-doped ceramics. Scanning electron microscopy micrographs of Co-doped samples showed a striking change from regular polyhedral particle type in pure CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) to sheet-like grains with certain growth orientation. Undoped CaCu{sub 3}Ti{sub 4}O{sub 12} is well known for its colossal dielectric constant in a broad temperature and frequency range. The dielectric constant value was slightly changed by 5 at. % and 10 at. % Co doping, whereas the second relaxation process was clearly separated in low frequency region at room temperature. A multirelaxation mechanism was proposed to be the origin of the colossal dielectric constant. In addition, the permeability spectra measurements indicated Co-doped CCTO with good magnetic properties, showing the initial permeability (μ′) as high as 5.5 and low magnetic loss (μ″ < 0.2) below 3 MHz. And the interesting ferromagnetic superexchange coupling in Co-doped CaCu{sub 3}Ti{sub 4}O{sub 12} was discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS

Using the full-potential linearized augmented plane wave method, together with the generalized gradient approximation and modified Becke-Johnson as correlation potential, the electronic structures and magnetism for nitrogen-doped ZnS are investigated. Based on the generalized gradient approximation, calculations show nitrogen-substituting sulfur (N{sub S}) would induce the ZnS to be paramagnetic metal. As the band gap increasing to the experimental results (obtained by the modified Becke-Johnson potential), the N{sub S} defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single N{sub S} defect is 0.85 μ{sub B}. Positive chemical pair interactions imply that N{sub S} defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with N{sub S} defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with N{sub S} defects could be fabricated experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Tuning energy barriers by doping 2D group-IV monochalcogenides

Structural degeneracies underpin the ferroic behavior of anisotropic next-generation two-dimensional materials and lead to peculiar two-dimensional structural transformations under external fields, charge doping, and/or temperature. The most direct indicator of the ease of these transformations is an elastic energy barrier, defined as the energy difference between the (degenerate) structural ground state unit cell and a unit cell with an increased structural symmetry. Proximity of a two-dimensional material to a bulk substrate can affect the magnitude of the critical fields and/or temperature at which these transformations occur, with the first effect being a relative charge transfer, which could trigger a structural quantum phase transition. With this physical picture in mind, we report the effect of modest charge doping (within -0.2 and +0.2 electrons per unit cell) on the elastic energy barrier J s of ferroelastic black phosphorene and nine ferroelectric/ferroelastic monochalcogenide monolayers. J s is the energy needed to create a Pnm2 1 →P4/nmm two-dimensional structural transformation, and it is sensitive to the orbital character of the electronic charge added or removed. Similar to the effect on the elastic energy barrier of ferroelastic SnO monolayers, group-IV monochalcogenide monolayers show a tunable elastic energy barrier for similar amounts of doping, and a decrease (increase) of J s can be engineered under a modest hole (electron) doping of not more than one-tenth of an electron or a hole per atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of Surface Morphology and Magnetic Impurities on the Electronic Structure in Cobalt-Doped BaFe 2 As 2 Superconductors

Combined scanning tunneling microscopy, spectroscopy, and local barrier height (LBH) studies show that low-temperature-cleaved optimally doped Ba(Fe 1–x Co x ) 2 As 2 crystals with x = 0.06, with T c = 22 K, have complicated morphologies. Although the cleavage surface and hence the morphologies are variable, the superconducting gap maps show the same gap widths and nanometer size inhomogeneities irrelevant to the morphology. Based on the spectroscopy and LBH maps, the bright patches and dark stripes in the morphologies are identified as Ba- and As-dominated surface terminations, respectively. Magnetic impurities, possibly due to Co or Fe atoms, are believed to create local in-gap state and, in addition, suppress the superconducting coherence peaks. Lastly, this study will clarify the confusion on the cleavage surface terminations of the Fe-based superconductors and its relation with the electronic structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Gallium ion implantation greatly reduces thermal conductivity and enhances electronic one of ZnO nanowires

The electrical and thermal conductivities are measured for individual zinc oxide (ZnO) nanowires with and without gallium ion (Ga{sup +}) implantation at room temperature. Our results show that Ga{sup +} implantation enhances electrical conductivity by one order of magnitude from 1.01 × 10{sup 3} Ω{sup −1}m{sup −1} to 1.46 × 10{sup 4} Ω{sup −1}m{sup −1} and reduces its thermal conductivity by one order of magnitude from 12.7 Wm{sup −1}K{sup −1} to 1.22 Wm{sup −1}K{sup −1} for ZnO nanowires of 100 nm in diameter. The measured thermal conductivities are in good agreement with those in theoretical simulation. The increase of electrical conductivity origins in electron donor doping by Ga{sup +} implantation and the decrease of thermal conductivity is due to the longitudinal and transverse acoustic phonons scattering by Ga{sup +} point scattering. For pristine ZnO nanowires, the thermal conductivity decreases only two times when its diameter reduces from 100 nm to 46 nm. Therefore, Ga{sup +}-implantation may be a more effective method than diameter reduction in improving thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Highly stable and efficient tandem organic light-emitting devices with intermediate connectors using lithium amide as n-type dopant

In this work, we report thermally decomposable lithium amide (LiNH{sub 2}) feasible to function as an effective n-type dopant for intermediate connectors in tandem organic light-emitting devices (OLEDs). Metallic lithium, which is released from the decomposition process of LiNH{sub 2}, is proved by X-ray photoelectron spectroscopy and responsible for n-type electrical doping of electron transporting materials. We demonstrate that tandem OLEDs using LiNH{sub 2} and Cs{sub 2}CO{sub 3} as n-type dopants, respectively, give a comparable electroluminescence efficiency and, moreover, the device with LiNH{sub 2} has far longer operational lifetime. The results therefore highlight the significance of selecting suitable n-type dopant in intermediate connectors to fabricate high-stability tandem OLEDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic and Magnetic Properties of Mn-doped and (Mn,C)-codoped w-AlN with the Presence of N Vacancy

In this paper, we discover the structural, electronic, and magnetic properties of Mn-doped (6.25 and 12.5%) and Mn-C-codoped wurtzite AlN with the presence of nitrogen vacancy. These properties have been investigated using density functional theory implemented in Quantum ESPRESSO package. AlN doped and codoped were optimized by using Broyden-Fletcher-Goldfarb-Shanno (BFGS) approximation. The electronic and magnetic properties are determined by the total and partial density of states. The presence of impurities and nitrogen vacancy induces magnetic properties, indicating that these materials are good candidates for electromagnetic and spintronics applications. Our results are in good agreement with experimental and other theoretical studies. We can conclude from this study that this material can be used as diluted magnetic semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗