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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Controlling a three dimensional electron slab of graded Al{sub x}Ga{sub 1−x}N

Polarization induced degenerate n-type doping with electron concentrations up to ∼10{sup 20 }cm{sup −3} is achieved in graded Al{sub x}Ga{sub 1−x}N layers (x: 0% → 37%) grown on unintentionally doped and on n-doped GaN:Si buffer/reservoir layers by metal organic vapor phase epitaxy. High resolution x-ray diffraction, transmission electron microscopy, and electron dispersive x-ray spectroscopy confirm the gradient in the composition of the Al{sub x}Ga{sub 1−x}N layers, while Hall effect studies reveal the formation of a three dimensional electron slab, whose conductivity can be adjusted through the GaN(:Si) buffer/reservoir.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Electron mobility in polarization-doped Al0-0.2GaN with a low concentration near 1017 cm−3

In this letter, carrier transport in graded AlxGa1-xN with a polarization-induced n-type doping as low as ∼1017 cm−3 is reported. The graded AlxGa1-xN is grown by metal organic chemical vapor deposition on a sapphire substrate, and a uniform n-type doping without any intentional doping is realized by linearly varying the Al composition from 0% to 20% over a thickness of 600 nm. A compensating center concentration of ∼1017 cm−3 was also estimated. A peak mobility of 900 cm2/V·s at room temperature is extracted at an Al composition of ∼7%, which represents the highest mobility achieved in n-Al0.07GaN with a carrier concentration of ∼1017 cm−3. A comparison between experimental data and theoretical models shows that, at this low doping concentration, both dislocation scattering and alloy scattering are significant in limiting electron mobility and that a dislocation density of <107 cm−2 is necessary to optimize mobility near 1016 cm−3. The findings in this study provide insights into key elements for achieving high mobility at low doping levels in GaN, a critical parameter in the design of novel power electronics taking advantage of polarization doping.

Zhu, Mingda↗
DOE OSTI2014

Two dimensional electron transport in modulation-doped In{sub 0.53}Ga{sub 0.47}As/AlAs{sub 0.56}Sb{sub 0.44} ultrathin quantum wells

We have investigated the growth and electron transport in In{sub 0.53}Ga{sub 0.47}As/AlAs{sub 0.56}Sb{sub 0.44} two dimensional electron gases (2DEG) and compared their properties with In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As 2DEGs. For 10 nm thick InGaAs wells, the electron mobility of InGaAs/AlAsSb 2DEGs is comparable to that of InGaAs/InAlAs 2DEGs. Upon thinning the wells to 3 nm, the 2DEG mobility is degraded quickly and stronger interface roughness scattering is observed for InGaAs/AlAsSb heterointerfaces than for InGaAs/InAlAs heterointerfaces. Changing the group-V exposure between As and Sb during growth interruptions at the InGaAs/AlAsSb interfaces did not significantly change the 2DEG mobility. With the insertion of a two monolayer InAlAs at the InGaAs/AlAsSb interfaces, the interface roughness scattering is reduced and the mobility greatly increased. The room temperature 2DEG mobility shows 66% improvement from 1.63 × 10{sup 3} cm{sup 2}/V·s to 2.71 × 10{sup 3} cm{sup 2}/V·s for a 3 nm InGaAs well.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Electronic and magnetic properties of yttrium-doped silicon carbide nanotubes: Density functional theory investigations

The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 Å from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 µ{sub B} due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Hole doping, hybridization gaps, and electronic correlation in graphene on a platinum substrate

The interaction between graphene and substrates provides a viable route to enhance the functionality of both materials. Depending on the nature of electronic interaction at the interface, the electron band structure of graphene is strongly influenced, allowing us to make use of the intrinsic properties of graphene or to design additional functionalities in graphene. In this paper, we present an angle-resolved photoemission study on the interaction between graphene and a platinum substrate. The formation of an interface between graphene and platinum leads to a strong deviation in the electronic structure of graphene not only from its freestanding form but also from the behavior observed on typical metals. Finally, the combined study on the experimental and theoretical electron band structure unveils the unique electronic properties of graphene on a platinum substrate, which singles out graphene/platinum as a model system investigating graphene on a metallic substrate with strong interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic confinement in modulation doped quantum dots

Modulation doping, an effective way to dope quantum dots (QDs), modifies the confinement energy levels in the QDs. We present a self-consistent full multi-grid solver to analyze the effect of modulation doping on the confinement energy levels in large-area structures containing Si QDs in SiO{sub 2} and Si{sub 3}N{sub 4} dielectrics. The confinement energy was found to be significantly lower when QDs were in close proximity to dopant ions in the dielectric. This effect was found to be smaller in Si{sub 3}N{sub 4}, while smaller QDs in SiO{sub 2} were highly susceptible to energy reduction. The energy reduction was found to follow a power law relationship with the QD size.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Surface Electronic Structure of Cr Doped Bi 2 Se 3 Single Crystals

Here, by using angle-resolved photoemission spectroscopy, we showed that Bi 2-x Cr x Se 3 single crystals have a distinctly well-defined band structure with a large bulk band gap and undistorted topological surface states. These spectral features are unlike their thin film forms in which a large nonmagnetic gap with a distorted band structure was reported. We further provide laser-based high resolution photoemission data which reveal a Dirac point gap even in the pristine sample. The gap becomes more pronounced with Cr doping into the bulk of Bi 2 Se 3 . These observations show that the Dirac point can be modified by the magnetic impurities as well as the light source.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene

By the first principle calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La{sub 1}phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-I is a metal with two energy bands crossing the Fermi level, while the structure-II displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-I. The most striking feature of La{sub 1}phenanthrene is that La 5d electrons make a significant contribution to the total density of state around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.

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

Investigation on Electronic Structures and Magnetic Properties of (Mn, Ga) Co-doped SnO{sub 2}

The electronic structures and magnetic properties of (Mn, Ga) co-doped SnO{sub 2} are studied by the first-principles calculations in full-potential linearized augmented plane wave formalism within generalized gradient approximations. We found that the doped system favors the ferromagnetic state and room-temperature ferromagnetism can be expected in it. The origin of ferromagnetism can be attributed to p-d exchange interactions as Mn-O-Mn. Ga acts as acceptor in (Mn, Ga) co-doped SnO{sub 2} host and can donate one hole, increasing the carrier concentration and thus leading to a more stable ferromagnetic state. These results suggest a recipe obtaining promising dilute magnetic semiconductor by doping nonmagnetic elements in SnO{sub 2} matrix.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene

We investigate the geometric structure and electronic and magnetic properties of 3d-transition-metal atom doped antimonene using spin-polarized first-principles calculations. Strong orbital hybridization exhibits between 3d-transition-metal and Sb atoms, where covalent bonds form in antimonene. A spin-polarized semiconducting state appears in Cr-doped antimonene, while half-metallic states appear by doping Ti, V, and Mn. These findings indicate that once combined with doping states, the bands of antimonene systems offer a variety of features. Specific dopants lead to half-metallic characters with high spin polarization that has potential application in spintronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Two dimensional electron gas in the $\delta$-doped iridates with strong spin–orbit coupling: La$_\delta$Sr 2 IrO 4

Iridates are of significant current interest because of the strong spin–orbit coupling that leads to a variety of new phenomena. Using density-functional studies, we suggest the formation of a spin-orbital entangled two dimensional electron gas (2DEG) in the -doped iridate La$_\delta$Sr 2 IrO 4 , where a single SrO layer is replaced by a LaO layer. The extra La electron resides close to the$\delta$-doped layer, partially occupying the J eff = 1/2 upper Hubbard band and thereby making the interface metallic. The magnetic structure of the bulk is destroyed near the interface, with the Ir 0 layer closest to the interface becoming non-magnetic, while the next layer (Ir 1 ) continues to maintain the AFM structure of the bulk, but with a reduced magnetic moment. The Fermi surface consists of a hole pocket and an electron pocket, located in two different Ir layers (Ir 0 and Ir 1 ), with both carriers derived from the J eff = 1/2 upper Hubbard band. The presence of both electrons and holes at the $\delta$-doped interface suggests unusual transport properties, leading to possible device applications.

2DEG↗
DOE OSTI2014

Spin-dependent electron transport in zinc- and manganese-doped adenine molecules

The spin-dependent electron transport properties of zinc- and manganese-doped adenine molecules connected to zigzag graphene leads are studied in the zero bias regime using the non-equilibrium Green's function method. The conductance of the adenine molecule increased and became spin-dependent when a zinc or manganese atom was doped into the molecules. The effects of a transverse electric field on the spin-polarization of the transmitted electrons were investigated and the spin-polarization was controlled by changing the transverse electric field. Under the presence of a transverse electric field, both the zinc- and manganese-doped adenine molecules acted as spin-filters. The maximum spin-polarization of the manganese-doped adenine molecule was greater than the molecule doped with zinc.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Two-component electronic phase separation in the doped Mott insulator Y 1-x Ca x TiO 3

One of the major puzzles in condensed matter physics has been the observation of a Mott-insulating state away from half-filling. Several theoretical proposals aimed to elucidate this phenomenon have been put forth, a notable one being phase separation and an associated percolation-induced Mott insulator-metal transition. In the present work we study the prototypical doped Mott-insulating rare-earth titanate YTiO 3 , in which the insulating state survives up to a large hole concentration of 35%. Single crystals of Y 1-x Ca x TiO 3 with 0 ≤ x ≤ 0.5, spanning the insulator-metal transition, are grown and investigated. Using x-ray absorption spectroscopy, a powerful technique capable of probing element-specific electronic states, we find that the primary effect of hole doping is to induce electronic phase separation into hole-rich and hole-poor regions. The data reveal the formation of electronic states within the Mott-Hubbard gap, near the Fermi level, which increase in spectral weight with increasing doping. From a comparison with DFT+U calculations, we infer that the hole-poor and hole-rich components have charge densities that correspond to the insulating x = 0 and metallic x ~ 0.5 states, respectively, and that the new electronic states arise from the metallic component. Our results indicate that the doping-induced insulator-metal transition in Y 1-x Ca x TiO 3 is indeed percolative in nature, and thus of inherent first-order character.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic structure of C and N co-doped TiO{sub 2}: A combined hard x-ray photoemission spectroscopy and density functional theory study

We have studied the electronic structure of C and N co-doped TiO{sub 2} using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO{sub 2}. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗