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Carrier hopping in disordered semiconducting polymers: How accurate is the Miller-Abrahams model?

Description: We performed direct calculations of carrier hopping rates in strongly disordered conjugated polymers based on the atomic structure of the system, the corresponding electronic states and their coupling to all phonon modes. We found that the dependence of hopping rates on distance and the dependence of the mobility on temperature are significantly different than the ones stemming from the simple Miller-Abrahams model, regardless of the choice of the parameters in the model. A model that satisfactorily describes the hopping rates in the system and avoids the explicit calculation of electron-phonon coupling constants was then proposed and verified. Our results indicate that, in addition to electronic density of states, the phonon density of states and the spatial overlap of the wavefunctions are the quantities necessary to properly describe carrier hopping in disordered conjugated polymers.
Date: July 30, 2010
Creator: Vukmirovic, Nenad & Wang, Lin-Wang
Partner: UNT Libraries Government Documents Department


Description: Calculational procedures oriented toward computer application are preserted to evaluate the neutron inelastic scattering cross section in the incoherent approximation for a simple cubic Bravais lattice. The differential scattering cross section, the scattering law, or inelastic scattering matrices and transport cross sections for multigroup calculations are evaluated using the contributions of 25 phonons. The inelastic scattering cross section for graphite is calculated as an example of polycrystalline media where the phonon-frequency distribution is dependent on the direction of polarization. (H.D.R.)
Date: September 1, 1962
Creator: Jankus, V.Z.
Partner: UNT Libraries Government Documents Department

Femtosecond chirp-free studies of energy relaxation in semiconductor quantum dots: Search for a phonon bottleneck

Description: Contrary to the predictions of phonon bottleneck theories, we observe very fast subpicosecond energy relaxation in strongly confined semiconductor nanocrystals with electron level spacing as large as 20 LO phonon energies.
Date: August 1, 1997
Creator: Klimov, V. & McBranch, D.
Partner: UNT Libraries Government Documents Department

Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture

Description: The structural, electronic, lattice dynamical, optical, thermodynamic, and CO{sub 2} capture properties of monoclinic and triclinic phases of Li{sub 4}SiO{sub 4} are investigated by combining density functional theory with phonon lattice dynamics calculations. We found that these two phases have some similarities in their bulk and thermodynamic properties. The calculated bulk modulus and the cohesive energies of these two phases are close to each other. Although both of them are insulators, the monoclinic phase of Li{sub 4}SiO{sub 4} has a direct band gap of 5.24 eV while the triclinic Li{sub 4}SiO{sub 4} phase has an indirect band gap of 4.98 eV. In both phases of Li{sub 4}SiO{sub 4}, the s orbital of O mainly contributes to the lower-energy second valence band (VB{sub 2}) and the p orbitals contribute to the fist valence band (VB{sub 1}) and the conduction bands (CBs). The s orbital of Si mainly contributes to the lower portions of the VB1 and VB{sub 2}, and Si p orbitals mainly contribute to the higher portions of the VB{sub 1} and VB{sub 2}. The s and p orbitals of Li contribute to both VBs and to CBs, and Li p orbitals have a higher contribution than the Li s orbital. There is possibly a phonon soft mode existing in triclinic {gamma}-Li{sub 4}SiO{sub 4}; in the monoclinic Li{sub 4}SiO{sub 4}, there are three phonon soft modes, which correspond to the one type of Li disordered over a few sites. Their LO-TO splitting indicates that both phases of Li{sub 4}SiO{sub 4} are polar anisotropic materials. The calculated infrared absorption spectra for LO and TO modes are different for these two phases of Li{sub 4}SiO{sub 4}. The calculated relationships of the chemical potential versus temperature and CO{sub 2} pressure for reaction of Li{sub 4}SiO{sub 4} with CO{sub 2} shows that Li{sub 4}SiO{sub ...
Date: January 1, 2011
Creator: Duan, Yuhua & Parlinski, K.
Partner: UNT Libraries Government Documents Department

Influence of magnetic fields on structural martensitic transitions

Description: We show evidence that a structural martensitic transition is related to significant changes in the electronic structure, as revealed in thermodynamic measurements made in high-magnetic fields. The magnetic field dependence is considered unusual as many influential investigations of martensitic transitions have emphasized that the structural transitions are primarily lattice dynamical and are driven by the entropy due to the phonons. We provide a theoretical framework which can be used to describe the effect of magnetic field on the lattice dynamics in which the field dependence originates from the dielectric constant.
Date: January 1, 2009
Creator: Lashley, J C; Cooley, J C; Smith, J L; Fisher, R A; Modic, K A; Yang, X- D et al.
Partner: UNT Libraries Government Documents Department

Novel materials for laser refrigeration

Description: The status of optical refrigeration of rare-earth-doped solids is reviewed, and the various factors that limit the performance of current laser-cooling materials are discussed. Efficient optical refrigeration is possible in materials for which {Dirac_h}{omega}{sub max} < E{sub p}/8, where {Dirac_h}{omega}{sub max} is the maximum phonon energy of the host material and E{sub p} is the pump energy of the rare-earth dopant. Transition-metal and OH{sup -}impurities at levels >100 ppb are believed to be the main factors for the limited laser-cooling performance in current materials. The many components of doped ZBLAN glass pose particular processing challenges. Binary fluoride glasses such as YF{sub 3}-LiF are considered as alternatives to ZBLAN. The crystalline system KPb{sub 2}CI{sub 5} :Dy{sup 3+} is identified as a prime candidate for high-efficiency laser cooling.
Date: January 1, 2009
Creator: Hehlen, Markus P
Partner: UNT Libraries Government Documents Department

Nature of room-temperature photoluminescence in ZnO

Description: The temperature dependence of the photoluminescence (PL) transitions associated with various excitons and their phonon replicas in high-purity bulk ZnO has been studied at temperatures from 12 K to above room temperature (320 K). Several strong PL emission lines associated with LO phonon replicas of free and bound excitons are clearly observed. The room temperature PL spectrum is dominated by the phonon replicas of the free exciton transition with the maximum at the first LO phonon replica. The results explain the discrepancy between the transition energy of free exciton determined by reflection measurement and the peak position obtained by the PL measurement.
Date: November 11, 2004
Creator: Shan, W.; Walukiewicz, W.; Ager III, J.W.; Yu, K.M.; Yuan, H.B.; Xin, H.P. et al.
Partner: UNT Libraries Government Documents Department

Vibrational and electronic transition in InAs quantum dots formed by sequential implantation of In and As in a-SiO[sub 2]

Description: Optical, structural, and thermodynamic properties of materials can be changed by reducing their dimensions. We sequentially implanted In and As into fused silica windows in order to investigate formation and properties of InAs nano-particles. UV/VIS/NIR, FTIR in mid-IR, and far-IR spectroscopy were used to study change in electronic transitions and in vibrational modes (phonons) of the nano-particles InAs. The phonons can be confined to the surface of nano-particles and have frequencies falling between the transverse and longitudinal optical modes of the bulk material. Thermal annealing developed the formation of InAs quantum dots from as-implanted In-As system. At certain annealing temperature a change in UV/VIS transmission spectra and IR reflectance spectra indicated formation of InAs quantum dots. This is particularly evident from the absorption in IR and surface phonon bands are observed, confirming presence of quantum confined InAs.
Date: January 1, 1996
Creator: Ueda, A.; Henderson, D.O.; Mu, R.; Tung, Y.S.; Hall, C.; Zhu, J.G. et al.
Partner: UNT Libraries Government Documents Department

The phonon densities of states of wurtzite AlN and ZrN

Description: Phonons are thought to play a crucial role in the high thermal conductivity of wide-bandgap semiconductors AlN and ZrN. Using time-of-flight neutron spectroscopy, we have measured the phonon spectra of AIN and ZrN up to 300 MeV (2400 cm{sup {minus}1}). The one-phonon density of states (DOS) of AIN exhibits relatively sharp bands at about 033, 63, 83 and 91 MeV. In addition, distinct multiple-phonon excitations were observed at {approximately}173 and 255 MeV. The phonon DOS of ZrN displays similar features with the corresponding phonon energies shifted toward lower energies. The measured DOS of AlN is compared with results of molecular-dynamics simulations.
Date: December 31, 1995
Creator: Loong, C.K.
Partner: UNT Libraries Government Documents Department

Crystal phases and lattice dynamics of slip-cast {beta}{prime}-sialons

Description: The crystal structures and phonon densities of states (DOS) of {beta}{prime}-Sialon ceramics, Si{sub 6-z}Al{sub z}O{sub z}N{sub 8-z} (O {le} z {le} 6), prepared by a novel slip-cast method were studied by neutron scattering techniques. A Rietveld analysis of the diffraction patterns shows that samples of z < 4 form a single-phase solid solution of Si-Al-O-N isostructural to {beta}-Si{sub 3}N{sub 4} (space group P6{sub 3}/m). Within this structure there is a consistent preferred occupation of O on the 2c sites and N on the 6h sites. For z > 4 the materials exhibit multiple-phase structure. The observed phonon DOS of the O {le} z {le} 4 ceramics displays phonon bands at about 50 and 115 meV. These features are considerably broader than the corresponding ones in {beta}-Si{sub 3}N{sub 4} powder. As z increases, effects due to atomic disorder lead to an overlap of the two phonon bands and a complete fill up of the phonon gap at {approximately} 100 meV observed in Si{sub 3}N{sub 4}.
Date: December 31, 1995
Creator: Loong, C.K.; Richardson, J.W. Jr.; Suzuki, S. & Ozawa, M.
Partner: UNT Libraries Government Documents Department

Neutron spectroscopy of high-density amorphous ice.

Description: Vibrational spectra of high-density amorphous ice (hda-ice) for H{sub 2}O and D{sub 2}O samples were measured by inelastic neutron scattering. The measured spectra of hda-ice are closer to those for high-pressure phase ice-VI, but not for low-density ice-Ih. This result suggests that similar to ice-VI the structure of hda-ice should consist of two interpenetrating hydrogen-bonded networks having no hydrogen bonds between themselves.
Date: July 17, 1998
Creator: Kolesnikov, A. I.
Partner: UNT Libraries Government Documents Department

In/Si(111): Self-assembled one and two-dimensional electrongases

Description: We present angle-resolved photoemission measurements forultrathin In films on Si(111). Depending on the coverage, this systemself-organizes into a metallic monolayer with either 4x1 or sqrt7 x sqrt3symmetry relative to the substrate. Electronically, they behave likeideal one- and two-dimensional electron gases (1DEG and 2DEG),respectively. The 4x1 system has atomic chains of In whose energy bandsdisperse only parallel to the chains, while for the sqrt7 x sqrt3 system,the dominant reciprocal space features (in both diffraction andbandstructure) resemble a pseudo-square lattice with only weakersecondary features relating to the sqrt7 x sqrt3 periodicity. In bothmaterials the electrons show coupling to the structure. The 1DEG couplesstrongly to phonons of momentum 2kF, leading to an 8x"2" Peierls-likeinsulating ground state. The 2DEG appears to be partially stabilized byelectron gap formation at the sqrt 7 x sqrt3 zone boundary.
Date: January 22, 2001
Creator: Rotenberg, Eli; Yeom, H. W.; Takeda, S.; Matsuda, I.; Horikoshi, K.; Schaefer, J. et al.
Partner: UNT Libraries Government Documents Department

Millimeter- and submillimeter-wave nanoscience : LDRD project 122359 final report.

Description: LDRD Project 122359 was a nine-month, late-start effort that pursued initial experiments studying the fundamental electrodynamic response properties of various nanomaterials from millimeter-wave (above roughly 30 GHz) up to submillimeter-wave (above roughly 0.1 THz) frequencies. The nine months of this project's duration produced two main empirical findings. First, Fourier transform reflectance spectroscopy on SrTiO{sub 3} nanocrystals from 0.2 to 10 THz frequency showed signatures of two optical phonons that correspond to known optical modes in bulk crystal SrTiO{sub 3}. However, quantitative differences between the nanoparticle and bulk spectra suggest that one or both of these phonons may shift frequency and weaken in nanoparticles relative to bulk crystal. Second, heavily doped n-type GaAs nanowires were synthesized for the purpose of creating high frequency diodes to study non-linear frequency conversion properties of compound semiconductor nanowires. It was found that incorporation of a heavy concentration of dopants interferes with the growth of these nanowires. While DC measurements showed reasonable diode-like current-voltage properties, the current state-of-the-art material properties of these nanowires are still unsuitable for millimeter-wave testing and applications.
Date: September 1, 2008
Creator: Lee, Mark
Partner: UNT Libraries Government Documents Department

Multiscale thermal transport.

Description: A concurrent computational and experimental investigation of thermal transport is performed with the goal of improving understanding of, and predictive capability for, thermal transport in microdevices. The computational component involves Monte Carlo simulation of phonon transport. In these simulations, all acoustic modes are included and their properties are drawn from a realistic dispersion relation. Phonon-phonon and phonon-boundary scattering events are treated independently. A new set of phonon-phonon scattering coefficients are proposed that reflect the elimination of assumptions present in earlier analytical work from the simulation. The experimental component involves steady-state measurement of thermal conductivity on silicon films as thin as 340nm at a range of temperatures. Agreement between the experiment and simulation on single-crystal silicon thin films is excellent, Agreement for polycrystalline films is promising, but significant work remains to be done before predictions can be made confidently. Knowledge gained from these efforts was used to construct improved semiclassical models with the goal of representing microscale effects in existing macroscale codes in a computationally efficient manner.
Date: February 1, 2004
Creator: Graham, Samuel, Jr.; Wong, C. C. & Piekos, Edward Stanley
Partner: UNT Libraries Government Documents Department

Phonon engineering for nanostructures.

Description: Understanding the physics of phonon transport at small length scales is increasingly important for basic research in nanoelectronics, optoelectronics, nanomechanics, and thermoelectrics. We conducted several studies to develop an understanding of phonon behavior in very small structures. This report describes the modeling, experimental, and fabrication activities used to explore phonon transport across and along material interfaces and through nanopatterned structures. Toward the understanding of phonon transport across interfaces, we computed the Kapitza conductance for {Sigma}29(001) and {Sigma}3(111) interfaces in silicon, fabricated the interfaces in single-crystal silicon substrates, and used picosecond laser pulses to image the thermal waves crossing the interfaces. Toward the understanding of phonon transport along interfaces, we designed and fabricated a unique differential test structure that can measure the proportion of specular to diffuse thermal phonon scattering from silicon surfaces. Phonon-scale simulation of the test ligaments, as well as continuum scale modeling of the complete experiment, confirmed its sensitivity to surface scattering. To further our understanding of phonon transport through nanostructures, we fabricated microscale-patterned structures in diamond thin films.
Date: January 1, 2010
Creator: Aubry, Sylvie (Stanford University); Friedmann, Thomas Aquinas; Sullivan, John Patrick; Peebles, Diane Elaine; Hurley, David H. (Idaho National Laboratory); Shinde, Subhash L. et al.
Partner: UNT Libraries Government Documents Department


Description: Recent theoretical investigations of beam crystallization using computer modeling based on the method of molecular dynamics (MD) and analytical approach based on the phonon theory are motivated by the study of colliding crystalline beams [4]. Analytical study of crystal stability in an alternating-gradient (AG) focusing ring was previously limited to the smooth approximation. In a typical ring, results obtained under such approximation largely agrees with that obtained with the MD simulation. However, as we explore ring lattices appropriate for beam crystallization at high energies (Lorentz factor y much larger than the transverse tunes v,, vy) [5], this approximation fails. Here, we present a newly developed phonon theory in a time-dependent Hamiltonian system representing the actual AG-focusing ring and predict the stability of 1D crystals at high energies. Luminosity enhancement is illustrated in examples of rare-ion colliders based on ordered 1D strings of ions.
Date: September 10, 2007
Creator: WEI,J.
Partner: UNT Libraries Government Documents Department

Temperature-Dependent Diffusion Coefficients from ab initio Computations: Hydrogen in Nickel

Description: The temperature-dependent mass diffusion coefficient is computed using transition state theory. Ab initio supercell phonon calculations of the entire system provide the attempt frequency, the activation enthalpy, and the activation entropy as a function of temperature. Effects due to thermal lattice expansion are included and found to be significant. Numerical results for the case of hydrogen in nickel demonstrate a strong temperature dependence of the migration enthalpy and entropy. Trapping in local minima along the diffusion path has a pronounced effect especially at low temperatures. The computed diffusion coefficients with and without trapping bracket the available experimental values over the entire temperature range between 0 and 1400 K.
Date: March 16, 2006
Creator: Wimmer, E; Wolf, W; Sticht, J; Saxe, P; Geller, C; Najafabadi, R et al.
Partner: UNT Libraries Government Documents Department

Active infrared materials for beam steering.

Description: The mid-infrared (mid-IR, 3 {micro}m -12 {micro}m) is a highly desirable spectral range for imaging and environmental sensing. We propose to develop a new class of mid-IR devices, based on plasmonic and metamaterial concepts, that are dynamically controlled by tunable semiconductor plasma resonances. It is well known that any material resonance (phonons, excitons, electron plasma) impacts dielectric properties; our primary challenge is to implement the tuning of a semiconductor plasma resonance with a voltage bias. We have demonstrated passive tuning of both plasmonic and metamaterial structures in the mid-IR using semiconductors plasmas. In the mid-IR, semiconductor carrier densities on the order of 5E17cm{sup -3} to 2E18cm{sup -3} are desirable for tuning effects. Gate control of carrier densities at the high end of this range is at or near the limit of what has been demonstrated in literature for transistor style devices. Combined with the fact that we are exploiting the optical properties of the device layers, rather than electrical, we are entering into interesting territory that has not been significantly explored to date.
Date: October 1, 2010
Creator: Brener, Igal; Reno, John Louis; Passmore, Brandon Scott; Gin, Aaron V.; Shaner, Eric Arthur; Miao, Xiaoyu et al.
Partner: UNT Libraries Government Documents Department

Isotopically controlled semiconductors

Description: The following article is an edited transcript based on the Turnbull Lecture given by Eugene E. Haller at the 2005 Materials Research Society Fall Meeting in Boston on November 29, 2005. The David Turnbull Lectureship is awarded to recognize the career of a scientist who has made outstanding contributions to understanding materials phenomena and properties through research, writing, and lecturing, as exemplified by the life work of David Turnbull. Haller was named the 2005 David Turnbull Lecturer for his 'pioneering achievements and leadership in establishing the field of isotopically engineered semiconductors; for outstanding contributions to materials growth, doping and diffusion; and for excellence in lecturing, writing, and fostering international collaborations'. The scientific interest, increased availability, and technological promise of highly enriched isotopes have led to a sharp rise in the number of experimental and theoretical studies with isotopically controlled semiconductor crystals. This article reviews results obtained with isotopically controlled semiconductor bulk and thin-film heterostructures. Isotopic composition affects several properties such as phonon energies, band structure, and lattice constant in subtle, but, for their physical understanding, significant ways. Large isotope-related effects are observed for thermal conductivity in local vibrational modes of impurities and after neutron transmutation doping. Spectacularly sharp photoluminescence lines have been observed in ultrapure, isotopically enriched silicon crystals. Isotope multilayer structures are especially well suited for simultaneous self- and dopant-diffusion studies. The absence of any chemical, mechanical, or electrical driving forces makes possible the study of an ideal random-walk problem. Isotopically controlled semiconductors may find applications in quantum computing, nanoscience, and spintronics.
Date: June 19, 2006
Creator: Haller, Eugene E.
Partner: UNT Libraries Government Documents Department