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DOE OSTI2014

Poisson-Nernst-Planck-Fermi theory for modeling biological ion channels

A Poisson-Nernst-Planck-Fermi (PNPF) theory is developed for studying ionic transport through biological ion channels. Our goal is to deal with the finite size of particle using a Fermi like distribution without calculating the forces between the particles, because they are both expensive and tricky to compute. We include the steric effect of ions and water molecules with nonuniform sizes and interstitial voids, the correlation effect of crowded ions with different valences, and the screening effect of water molecules in an inhomogeneous aqueous electrolyte. Including the finite volume of water and the voids between particles is an important new part of the theory presented here. Fermi like distributions of all particle species are derived from the volume exclusion of classical particles. Volume exclusion and the resulting saturation phenomena are especially important to describe the binding and permeation mechanisms of ions in a narrow channel pore. The Gibbs free energy of the Fermi distribution reduces to that of a Boltzmann distribution when these effects are not considered. The classical Gibbs entropy is extended to a new entropy form — called Gibbs-Fermi entropy — that describes mixing configurations of all finite size particles and voids in a thermodynamic system where microstates do not have equal probabilities. The PNPF model describes the dynamic flow of ions, water molecules, as well as voids with electric fields and protein charges. The model also provides a quantitative mean-field description of the charge/space competition mechanism of particles within the highly charged and crowded channel pore. The PNPF results are in good accord with experimental currents recorded in a 10{sup 8}-fold range of Ca{sup 2+} concentrations. The results illustrate the anomalous mole fraction effect, a signature of L-type calcium channels. Moreover, numerical results concerning water density, dielectric permittivity, void volume, and steric energy provide useful details to study a variety of physical mechanisms ranging from binding, to permeation, blocking, flexibility, and charge/space competition of the channel.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

X-ray magnetic spectroscopy of MBE-grown Mn-doped Bi{sub 2}Se{sub 3} thin films

We report the growth of Mn-doped Bi{sub 2}Se{sub 3} thin films by molecular beam epitaxy (MBE), investigated by x-ray diffraction (XRD), atomic force microscopy (AFM), SQUID magnetometry and x-ray magnetic circular dichroism (XMCD). Epitaxial films were deposited on c-plane sapphire substrates by co-evaporation. The films exhibit a spiral growth mechanism typical of this material class, as revealed by AFM. The XRD measurements demonstrate a good crystalline structure which is retained upon doping up to ∼7.5 atomic-% Mn, determined by Rutherford backscattering spectrometry (RBS), and show no evidence of the formation of parasitic phases. However an increasing interstitial incorporation of Mn is observed with increasing doping concentration. A magnetic moment of 5.1 μ{sub B}/Mn is obtained from bulk-sensitive SQUID measurements, and a much lower moment of 1.6 μ{sub B}/Mn from surface-sensitive XMCD. At ∼2.5 K, XMCD at the Mn L{sub 2,3} edge, reveals short-range magnetic order in the films and indicates ferromagnetic order below 1.5 K.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its working temperature, using molecular dynamics combined with experimental measurements of the electrical and thermal conductivity. Our results show that the temperature-dependence of the thermal and electrical transport coefficients is strongly correlated with a structural transition. This is found to be associated with a relaxation process, in which a group of Zn atoms migrates between interstitial sites. This atom migration gradually leads to a stabilizing structural transition of the entire crystal framework, and then results in a more stable crystal structure of β–Zn{sub 4}Sb{sub 3} at high temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Proton irradiation effects on deep level states in Mg-doped p-type GaN grown by ammonia-based molecular beam epitaxy

The impact of proton irradiation on the deep level states throughout the Mg-doped p-type GaN bandgap is investigated using deep level transient and optical spectroscopies. Exposure to 1.8 MeV protons of 1 × 10{sup 13 }cm{sup −2} and 3 × 10{sup 13 }cm{sup −2} fluences not only introduces a trap with an E{sub V} + 1.02 eV activation energy but also brings monotonic increases in concentration for as-grown deep states at E{sub V} + 0.48 eV, E{sub V} + 2.42 eV, E{sub V} + 3.00 eV, and E{sub V} + 3.28 eV. The non-uniform sensitivities for individual states suggest different physical sources and/or defect generation mechanisms. Comparing with prior theoretical calculations reveals that several traps are consistent with associations to nitrogen vacancy, nitrogen interstitial, and gallium vacancy origins, and thus are likely generated through displacing nitrogen and gallium atoms from the crystal lattice in proton irradiation environment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

In situ formation and characterisation of singly ionised atomic europium in rare gas matrices—Luminescence spectroscopy and MP2 calculations

Irradiation of atomic europium isolated in the solid rare gases, with low intensity laser excitation of the y{sup 8}P←a{sup 8}S resonance transition at ca. 465 nm, is found to produce singly charged europium cations (Eu{sup +}) in large amounts in xenon and in smaller amounts in argon. Confirmation of the formation of matrix-isolated Eu{sup +} is obtained from characteristic absorption bands in the UV and in the visible spectral regions. The luminescence produced with excitation of the cation bands is presented in greatest detail for Eu/Xe and assigned. Excitation of the 4f{sup 7}({sup 8}S{sub 7/2})6p{sub 3/2} absorption bands of Eu{sup +} between 390 and 410 nm produces emission which is quite distinct from that resulting from excitation of the 4f{sup 7}({sup 8}S{sub 7/2})6p{sub 1/2} absorption (430 to 450 nm) features. The latter consists of narrow, resolved emission bands with Stokes shifts ten times smaller than the former. The observed spectral differences are discussed in relation to the different spatial symmetries of the p{sub 3/2} and p{sub 1/2} orbitals in these j-j coupled (7/2, 3/2){sub J} and the (7/2, 1/2){sub J} levels. Møller-Plesset calculations are conducted to obtain the molecular parameters of the neutral Eu-RG and cationic Eu{sup +}-RG diatomics (RG = Ar, Kr, Xe). From the short bond lengths and the strong binding energies obtained for the Eu{sup +}-RG species, these values suggest the isolation of the ion in small, possibly interstitial sites especially in xenon. In contrast, but consistent with previous work [O. Byrne and J. G. McCaffrey, J. Chem. Phys. 134, 124501 (2011)], the interaction potentials calculated herein for the Eu-RG diatomics suggest that the neutral Eu atom occupies tetra-vacancy (tv) and hexa-vacancy (hv) sites in the solid rare gas hosts. Possible reasons for the facile production of Eu{sup +} in the solid rare gases are discussed. The mechanism proposed is that atomic europium is also acting as an electron acceptor, providing a temporary trap for the ionised electron in the matrices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Rapid measurement of charged particle beam profiles using a current flux grating

The principle and physics issues of charged particle beam diagnostics using a current flux grating are presented. Unidirectional array of conducting channels with interstitial insulating layers of spacing d is placed in the beam path to capture flux of charge and electronically reproduce an exact beam current profile with density variation. The role of secondary electrons due to the impinging particle beam (both electron and ion) on the probe is addressed and a correction factor is introduced. A 2-dimensional profile of the electron beam is obtained by rotating the probe about the beam axis. Finally, a comparison of measured beam profile with a Gaussian is presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

A model for thermal oxidation of Si and SiC including material expansion

A model based on drift-diffusion-reaction kinetics for Si and SiC oxidation is discussed, which takes the material expansion into account with an additional convection term. The associated velocity field is determined self-consistently from the local reaction rate. The approach allows a calculation of the densities of volatile species in an nm-resolution at the oxidation front. The model is illustrated with simulation results for the growth and impurity redistribution during Si oxidation and for carbon and silicon emission during SiC oxidation. The approach can be useful for the prediction of Si and/or C interstitial distribution, which is particularly relevant for the quality of metal-oxide-semiconductor electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Mössbauer study on epitaxial Co{sub x}Fe{sub 4−x}N films grown by molecular beam epitaxy

We prepared Co{sub x}Fe{sub 4−x}N (x = 0, 1, 3) films on SrTiO{sub 3}(STO)(001) substrates by molecular beam epitaxy. The epitaxial relationship with Co{sub x}Fe{sub 4−x}N[100](001) || STO[100](001) was confirmed by ω-2θ (out-of-plane) and ϕ-2θ{sub χ} (in-plane) x-ray diffraction (XRD) measurements. The degree of order of atoms (S) in the Co{sub x}Fe{sub 4−x}N films was estimated to be ∼0.5 by the peak intensity ratio of Co{sub x}Fe{sub 4−x}N(100) (superlattice diffraction line) to (400) (fundamental diffraction line) in the ϕ-2θ{sub χ} XRD patterns. Conversion electron Mössbauer spectroscopy studies for the Co{sub x}Fe{sub 4−x}N films revealed that some N atoms are located at interstitial sites between the two nearest corner sites in the Co{sub x}Fe{sub 4−x}N films, and/or Fe atoms are located at both the corner and face-centered sites in the CoFe{sub 3}N and Co{sub 3}FeN films. In order to realize high spin-polarized Co{sub x}Fe{sub 4−x}N films having large S, further optimization of growth condition is required to prevent the site-disorders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Structural and optical investigations of oxygen defects in zinc oxide nanoparticles

ZnO nanoparticles (NPs) were prepared implementing chemical precipitation method. Structural and optical characterizations of synthesized ZnO NPs were thoroughly probed applying X-ray diffraction (XRD), transmission electron microscope (TEM), energy dispersive X-ray (EDX) analysis, X-ray photoelectron spectroscopy (XPS), UV- Visible absorption and fluorescence (FL) spectroscopy. The XRD and TEM analyses revealed hexagonal wurtzite phase with 25-30 nm size. EDX analysis indicated oxygen (O) rich composition of nanoparticles. In accordance with EDX, XPS analysis verifies O{sub i} rich stoichiometry of prepared NPs. Furthermore, concurrence of lattice oxygen (O{sub L}), interstitial oxygen (O{sub i}) and oxygen vacancy (V{sub O}) in ZnO NPs was demonstrated through XPS analysis. Size quantization of nanoparticles is evident by blue shift of UV-Visible absorption energy. The FL spectroscopic investigations ascertain the existence of several discrete and defect states and radiative transitions occurring therein. Display of visible emission from oxygen defect states and most importantly, excess of O{sub i} defects in prepared ZnO nanoparticles, was well established through FL study.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Model for conductivity compensation of moderately doped n- and p-4H-SiC by high-energy electron bombardment

The model of conductivity compensation in SiC under irradiation with high-energy electrons is presented. The following processes are considered to cause a decrease in the free carrier concentration: (i) formation of deep traps by intrinsic point defects, Frenkel pairs produced by irradiation; (ii) 'deactivation' of the dopant via formation of neutral complexes including a dopant atom and a radiation-induced point defect; and (iii) formation of deep compensating traps via generation of charged complexes constituted by a dopant atom and a radiation-induced point defect. To determine the compensation mechanism, dose dependences of the deep compensation of moderately doped SiC (CVD) under electron irradiation have been experimentally studied. It is demonstrated that, in contrast to n-FZ-Si, moderately doped SiC (CVD) exhibits linear dependences (with a strongly nonlinear dependence observed for Si). Therefore, the conductivity compensation in silicon carbide under electron irradiation occurs due to deep traps formed by primary radiation defects (vacancies and interstitial atoms) in the silicon and carbon sublattices. It is known that the compensation in silicon is due to the formation of secondary radiation defects that include a dopant atom. It is shown that, in contrast to n-SiC (CVD), primary defects in only the carbon sublattice of moderately doped p-SiC (CVD) cannot account for the compensation process. In p-SiC, either primary defects in the silicon sublattice or defects in both sublattices are responsible for the conductivity compensation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O, and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp{sup 3} bonds of phosphorene and reside at the interstitial sites in the 2D lattice by forming sp{sup 2} like bonds with the native atoms. On the other hand, N, O, and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N, and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N, and F adatoms will modify the band gap of phosphorene, yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Room-temperature ferromagnetism in Cr-doped Si achieved by controlling atomic structure, Cr concentration, and carrier densities: A first-principles study

By using first-principles calculations, we investigated how to achieve a strong ferromagnetism in Cr-doped Si by controlling the atomic structure and Cr concentration as well as carrier densities. We found that the configuration in which the Cr atom occupies the tetrahedral interstitial site can exist stably and the Cr atom has a large magnetic moment. Using this doping configuration, room-temperature ferromagnetism can be achieved in both n-type and p-type Si by tuning Cr concentration and carrier densities. The results indicate that the carrier density plays a crucial role in realizing strong ferromagnetism in diluted magnetic semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Synchrotron-based analysis of chromium distributions in multicrystalline silicon for solar cells

Chromium (Cr) can degrade silicon wafer-based solar cell efficiencies at concentrations as low as 10 10 cm –3 . In this contribution, we employ synchrotron-based X-ray fluorescence microscopy to study chromium distributions in multicrystalline silicon in as-grown material and after phosphorous diffusion. We complement quantified precipitate size and spatial distribution with interstitial Cr concentration and minority carrier lifetime measurements to provide insight into chromium gettering kinetics and offer suggestions for minimizing the device impacts of chromium. We observe that Cr-rich precipitates in as-grown material are generally smaller than iron-rich precipitates and that Cr i point defects account for only one-half of the total Cr in the as-grown material. This observation is consistent with previous hypotheses that Cr transport and CrSi 2 growth are more strongly diffusion-limited during ingot cooling. Here, we apply two phosphorous diffusion gettering profiles that both increase minority carrier lifetime by two orders of magnitude and reduce [Cr i ] by three orders of magnitude to ≈10 10 cm –3 . Some Cr-rich precipitates persist after both processes, and locally high [Cr i ] after the high-temperature process indicates that further optimization of the chromium gettering profile is possible.

14 SOLAR ENERGY↗

DOE OSTI2015

Electromagnetic resonant modes of dielectric sphere bilayers

Sphere bilayers have been proposed as promising structures for electromagnetic management in photonic crystal devices. These arrangements are made of two intertwined subsets of spheres of different size and refractive index, one subset filling the interstitial sites of the other. We present a systematic study of the electromagnetic resonant modes of the bilayers, in comparison with those of the constituent subsets of spheres. Three samples were built with glass and Teflon spheres and their transmission spectra measured in the microwave range (10–25 GHz). Simulations with finite integration time-domain method are in good agreement with experiments. Results show that the bilayer presents the same resonances as one of the subsets but modified by the presence of the other in its resonant frequencies and in the electric field distributions. As this distortion is not very large, the number of resonances in a selected spectral region is determined by the dominant subset. The degree of freedom that offers the bilayer could be useful to fine tune the resonances of the structure for different applications. A map of modes useful to guide this design is also presented. Scale invariance of Maxwell equations allows the translation of these results in the microwave range to the visible region; hence, some possible applications are discussed in this framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Achieving reversibility of ultra-high mechanical stress by hydrogen loading of thin films

Nano-materials are commonly stabilized by supports to maintain their desired shape and size. When these nano-materials take up interstitial atoms, this attachment to the support induces mechanical stresses. These stresses can be high when the support is rigid. High stress in the nano-material is typically released by delamination from the support or by the generation of defects, e.g., dislocations. As high mechanical stress can be beneficial for tuning the nano-materials properties, it is of general interest to deduce how real high mechanical stress can be gained. Here, we show that below a threshold nano-material size, dislocation formation can be completely suppressed and, when delamination is inhibited, even the ultrahigh stress values of the linear elastic limit can be reached. Specifically, for hydrogen solved in epitaxial niobium films on sapphire substrate supports a threshold film thickness of 6 nm was found and mechanical stress of up to (−10 ± 1) GPa was reached. This finding is of basic interest for hydrogen energy applications, as the hydride stability in metals itself is affected by mechanical stress. Thus, tuning of the mechanical stress-state in nano-materials may lead to improved storage properties of nano-sized materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Defects responsible for abnormal n-type conductivity in Ag-excess doped PbTe thermoelectrics

Density functional calculations have been performed to investigate the role of Ag defects in PbTe thermoelectric materials. Ag-defects can be either donor, acceptor, or isovalent neutral defect. When Ag is heavily doped in PbTe, the neutral (Ag-Ag) dimer defect at Pb-site is formed and the environment changes to the Pb-rich/Te-poor condition. Under Pb-rich condition, the ionized Ag-interstitial defect (Ag{sub I}{sup +}) becomes the major donor. The formation energy of Ag{sub I}{sup +} is smaller than other native and Ag-related defects. Also it is found that Ag{sub I}{sup +} is an effective dopant. There is no additional impurity state near the band gap and the conduction band minimum. The charge state of Ag{sub I}{sup +} defect is maintained even when the Fermi level is located above the conduction band minimum. The diffusion constant of Ag{sub I}{sup +} is calculated based on the temperature dependent Fermi level, formation energy, and migration energy. When T > 550 K, the diffusion length of Ag within a few minutes is comparable to the grain size of the polycrystalline PbTe, implying that Ag is dissolved into PbTe and this donor defect is distributed over the whole lattice in Ag-excess doped polycrystalline PbTe. The predicted solubility of Ag{sub I}{sup +} well explains the increased electron carrier concentration and electrical conductivity reported in Ag-excess doped polycrystalline PbTe at T = 450–750 K [Pei et al., Adv. Energy Mater. 1, 291 (2011)]. In addition, we suggest that this abnormal doping behavior is also found for Au-doped PbTe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Atomistic growth phenomena of reactively sputtered RuO{sub 2} and MnO{sub 2} thin films

We have synthesized RuO{sub 2} and MnO{sub 2} thin films under identical growth conditions using reactive DC sputtering. Strikingly different morphologies, namely, the formation of RuO{sub 2} nanorods and faceted, nanocrystalline MnO{sub 2}, are observed. To identify the underlying mechanisms, we have carried out density functional theory based molecular dynamics simulations of the growth of one monolayer. Ru and O{sub 2} molecules are preferentially adsorbed at their respective RuO{sub 2} ideal surface sites. This is consistent with the close to defect free growth observed experimentally. In contrast, Mn penetrates the MnO{sub 2} surface reaching the third subsurface layer and remains at this deep interstitial site 3.10 Å below the pristine surface, resulting in atomic scale decomposition of MnO{sub 2}. Due to this atomic scale decomposition, MnO{sub 2} may have to be renucleated during growth, which is consistent with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Identification of defect-related emissions in ZnO hybrid materials

ZnO hybrid materials with singly precipitated ZnO nanocrystals embedded in the glass surface were fabricated by melt-quenching method followed by the annealing process. A series of samples containing different densities and species of intrinsic defects were obtained under different annealing conditions in a controllable manner, which was an ideal platform to identify the complicated defect origins. By employing photoluminescence (PL), excitation-dependent PL, PL excitation (PLE), and Raman spectroscopy, the radiative transitions of visible emission bands at around 401, 490, and 528 nm were unambiguously involved with zinc interstitial-related defect levels as initial states, and the corresponding terminal states were suggested to be valence band, oxygen vacancies, and zinc vacancies, respectively. This study may deepen the fundamental understanding of defect-related emissions and physics in ZnO and benefit potential applications of ZnO hybrid materials in optoelectronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗