Showing papers on "Effective mass (solid-state physics) published in 2010"

Suppression of auger processes in confined structures.

Abstract: We explore how the size and shape of the microscopic confinement potential affects the nonradiative Auger decay rate of confined carriers. Calculations conducted in the two-band, effective mass Kane model unambiguously show that smoothing out the confinement potential could reduce the rate by more than 3 orders of magnitude relative to the rate in structures with abruptly terminating boundaries. As the confinement potential width is increased, the calculated rate decreases overall, exhibiting very deep minima at regular widths. Such minima suggest that nanocrystals of “magic sizes” can exist for which nonradiative Auger processes are strongly suppressed.

Controlling Charge Separation and Recombination Rates in CdSe/ZnS Type I Core−Shell Quantum Dots by Shell Thicknesses

Abstract: Type I core/shell quantum dots (QDs) have been shown to improve the stability and conversion efficiency of QD-sensitized solar cells compared to core only QDs. To understand how the shell thickness affects the solar cell performance, its effects on interfacial charge separation and recombination kinetics are investigated. These kinetics are measured in CdSe/ZnS type I core/shell QDs adsorbed with anthroquinone molecules (as electron acceptor) by time-resolved transient absorption spectroscopy. We show that the charge separation and recombination rates decrease exponentially with the shell thickness (d), k(d) = k0e−βd, with exponential decay factors β of 0.35 ± 0.03 per A and 0.91 ± 0.14 per A, respectively. Model calculations show that these trends can be attributed to the exponential decrease of the 1S electron and hole densities at the QD surface with the shell thickness. The much steeper decrease in charge recombination rate results from a larger hole effective mass (than electron) in the ZnS shell. Th...

Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

Abstract: The band structures and effective masses of III-V semiconductors (InP, InAs, InSb, GaAs, and GaSb) are calculated using the $GW$ method, the Heyd, Scuseria, and Ernzerhof hybrid functional, and modified Becke-Johnson combined with the local-density approximation (MBJLDA)---a local potential optimized for the description of the fundamental band gaps [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)]. We find that MBJLDA yields an excellent description of the band gaps at high-symmetry points, on par with the hybrid functional and $GW$. However, the effective masses are generally overestimated by $20--30\text{ }\mathrm{%}$ using the MBJLDA local multiplicative potential. We believe this to be related to incorrect nearest-neighbor hopping elements, which are little affected by the choice of the local potential. Despite these shortcomings, the MBJLDA method might be a suitable approach for predicting or interpolating the full band dispersion, if only limited experimental data are available. Furthermore, the method is applicable to systems containing several thousand atoms where accurate quasiparticle methods are not applicable.

Observation of the fractional quantum Hall effect in an oxide

Abstract: The quantum Hall effect arises from the cyclotron motion of charge carriers in two-dimensional systems. However, the ground states related to the integer and fractional quantum Hall effect, respectively, are of entirely different origin. The former can be explained within a single-particle picture; the latter arises from electron correlation effects governed by Coulomb interaction. The prerequisite for the observation of these effects is extremely smooth interfaces of the thin film layers to which the charge carriers are confined. So far, experimental observations of such quantum transport phenomena have been limited to a few material systems based on silicon, III-V compounds and graphene. In ionic materials, the correlation between electrons is expected to be more pronounced than in the conventional heterostructures, owing to a large effective mass of charge carriers. Here we report the observation of the fractional quantum Hall effect in MgZnO/ZnO heterostructures grown by molecular-beam epitaxy, in which the electron mobility exceeds 180,000 cm(2) V(-1) s(-1). Fractional states such as ν = 4/3, 5/3 and 8/3 clearly emerge, and the appearance of the ν = 2/5 state is indicated. The present study represents a technological advance in oxide electronics that provides opportunities to explore strongly correlated phenomena in quantum transport of dilute carriers.

Imaging the Fano lattice to ‘hidden order’ transition in URu 2 Si 2

Abstract: Within a Kondo lattice, the strong hybridization between electrons localized in real space (r-space) and those delocalized in momentum-space (k-space) generates exotic electronic states called ‘heavy fermions’. In URu2Si2 these effects begin at temperatures around 55 K but they are suddenly altered by an unidentified electronic phase transition at To = 17.5 K. Whether this is conventional ordering of the k-space states, or a change in the hybridization of the r-space states at each U atom, is unknown. Here we use spectroscopic imaging scanning tunnelling microscopy (SI-STM) to image the evolution of URu2Si2 electronic structure simultaneously in r-space and k-space. Above To, the ‘Fano lattice’ electronic structure predicted for Kondo screening of a magnetic lattice is revealed. Below To, a partial energy gap without any associated density-wave signatures emerges from this Fano lattice. Heavy-quasiparticle interference imaging within this gap reveals its cause as the rapid splitting below To of a light k-space band into two new heavy fermion bands. Thus, the URu2Si2 ‘hidden order’ state emerges directly from the Fano lattice electronic structure and exhibits characteristics, not of a conventional density wave, but of sudden alterations in both the hybridization at each U atom and the associated heavy fermion states. A long-standing mystery in condensed matter physics is that of the appearance of a 'hidden order' state in URu2Si2 at low temperature, an unexpected phase change that is accompanied by a sharp change in bulk properties of the material. The problem is related to the appearance of a 'heavy fermion' state (already at a higher temperature) where electron-like charge carriers propagate through the solid with an effective mass thousands of times larger than that of a free electron. Schmidt et al. have now used scanning tunnelling microscopy and spectroscopy to visualize the electronic structure of URu2Si2 with subatomic resolution. In the process, they observe the electronic structure associated with a magnetic 'Kondo' lattice, which was assumed to cause heavy fermion effects, but never observed directly. Further, the spectroscopic findings show how the hidden order state evolves with decreasing temperature from this lattice. A longstanding mystery in condensed-matter physics involves the appearance of a 'hidden order' state in URu2Si2 at low temperature — an unexpected phase change that is accompanied by a sharp change in the bulk properties of the material. The problem is related to the appearance of a 'heavy fermion' state. Here, scanning tunnelling microscopy and spectroscopy have been used to image the electronic structure of URu2Si2 at sub-atomic resolution, revealing how the hidden order state evolves with decreasing temperature.

Band structure and optical gain of tensile-strained germanium based on a 30 band k⋅p formalism

Abstract: We have investigated the band structure of tensile-strained germanium using a 30 band k⋅p formalism. This multiband formalism allows to simultaneously describe the valence and conduction bands, including the L, Δ, and Γ valleys. We calculate the energy band variation as a function of strain and obtain that the crossover from indirect to direct band gap occurs for a tensile in-plane strain of 1.9%. The effective masses of density of states are deduced from the calculated conduction and valence band density of states. Significant deviations are observed as compared to the effective masses of density of states values of unstrained bulk germanium. We finally calculate the optical gain that can be achieved with tensile-strained bulk germanium. An optical gain larger than 3000 cm−1 is predicted for a carrier density of 1×1018 cm−3 and a 3% in-plane biaxial strain. This optical gain is larger than the one of GaAs calculated with the same formalism and is much larger than the experimental free-carrier absorption ...

Definitive Band Gaps for Single-Wall Carbon Nanotubes

Abstract: We report ab initio quantum mechanical calculations of band structures of single-walled carbon nanotubes (SWNTs) using the B3LYP flavor of density functional theory. In particular, we find excellent agreement with the small band gaps in “metallic” zigzag SWNTs observed by Lieber et al. [0.079 vs 0.080 eV for (9,0), 0.041 vs 0.042 eV for (12,0), and 0.036 eV vs 0.029 eV for (15,0)]. This contrasts with the results from LDA and PBE, which lead to band gaps 70−100% too small, and with those from the GW correction to LDA, which leads to a gap two times too large. Interestingly we find that the (5,0) system, expected to be a large gap semiconductor, is metallic. These results show that B3LYP leads to very accurate band gaps for CNTs, suggesting its use in designing CNT devices. We find that the effective mass of the CNT (significant in designing CNT devices) scales inversely proportional to the square of the diameter.

Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu).

Abstract: The AZn2Sb2 (Pm1, A = Ca, Sr, Eu, Yb) class of Zintl compounds has shown high thermoelectric efficiency (zT∼ 1) and is an appealing system for the development of Zintl structure–property relationships. High temperature transport measurements have previously been conducted for all known compositions except for SrZn2Sb2; here we characterize polycrystalline SrZn2Sb2 to 723 K and review the transport behavior of the other compounds in this class. Consistent with the known AZn2Sb2 compounds, SrZn2Sb2 is found to be a hole-doped semiconductor with a thermal band gap ∼ 0.27 eV. The Seebeck coefficients of the AZn2Sb2 compounds are found to be described by similar effective mass (m* ∼ 0.6 me). Electronic structure calculations reveal similar m* is due to antimony p states at the valence band edge which are largely unaffected by the choice of A-site species. However, the choice of A-site element has a dramatic effect on the hole mobility, with the room temperature mobility of the rare earth-based compositions approximately double that found for Ca and Sr on the A site. This difference in mobility is examined in the context of electronic structure calculations.

Highest-Occupied-Molecular-Orbital Band Dispersion of Rubrene Single Crystals as Observed by Angle-Resolved Ultraviolet Photoelectron Spectroscopy

Abstract: The electronic structure of rubrene single crystals was studied by angle-resolved ultraviolet photoelectron spectroscopy. A clear energy dispersion of the highest occupied molecular orbital-derived band was observed, and the dispersion width was found to be 0.4 eV along the well-stacked direction. The effective mass of the holes was estimated to be $0.65(\ifmmode\pm\else\textpm\fi{}0.1){m}_{0}$. The present results suggest that the carrier conduction mechanism in rubrene single crystals can be described within the framework of band transport.

On Landauer versus Boltzmann and full band versus effective mass evaluation of thermoelectric transport coefficients

Abstract: transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and semiclassical techniques to obtain from a full description of the bandstructure, Ek, the density of modes in the Landauer approach or the transport distribution in the Boltzmann solution are compared and thermoelectric transport coefficients are evaluated. Several example calculations for representative bulk materials are presented and the full band results are related to the more common effective mass formalism. Finally, given a full Ek for a crystal, a procedure to extract an accurate, effective mass level description is presented. © 2010 American Institute of Physics. doi:10.1063/1.3291120

Evolution of the Fermi Surface of BaFe2(As1-xPx)2 on Entering the Superconducting Dome

Abstract: Using the de Haas-van Alphen effect we have measured the evolution of the Fermi surface of BaFe2(As1-xPx){2} as a function of isoelectric substitution (As/P) for 0.41

Composition and the thermoelectric performance of β-Zn4Sb3

Abstract: β-Zn4Sb3 is a promising thermoelectric material due to the abundance of zinc and antimony and reports of high efficiency in bulk samples. This work establishes the high temperature properties of β-Zn4Sb3 across the phase stability window. By controlling the stoichiometry, the Hall carrier concentration can be tuned from 6–9 × 1019 cm−3 without requiring extrinsic dopants. The trend in Seebeck coefficient on carrier concentration is rationalized with a single, parabolic band model. Extremely low lattice thermal conductivity (0.4–0.6 W m−1 K−1) coupled with a moderate effective mass (1.2 me) and mobility leads to a large figure of merit (zT of 0.8 by 550 K). The single parabolic band model is used to obtain the carrier concentration dependence of the figure of merit and an optimum carrier concentration near 5 × 1019 cm−3 is predicted.

Electronic, structural, and magnetic effects of 3d transition metals in hematite

Abstract: We present a density-functional theory study on the electronic structure of pure and 3d transition metal (TM) (Sc, Ti, Cr, Mn, and Ni) incorporated α-Fe2O3. We find that the incorporation of 3d TMs in α-Fe2O3 has two main effects such as: (1) the valence and conduction band edges are modified. In particular, the incorporation of Ti provides electron carriers and reduces the electron effective mass, which will improve the electrical conductivity of α-Fe2O3. (2) The unit cell volume changes systematically such as: the incorporation of Sc increases the volume, whereas the incorporation of Ti, Cr, Mn, and Ni reduces the volume monotonically, which can affect the hopping probability of localized charge carriers (polarons). We discuss the importance of these results in terms of the utilization of hematite as a visible-light photocatalyst.

Tuning the Dimensionality of the Heavy Fermion Compound CeIn3

Abstract: Condensed-matter systems that are both low-dimensional and strongly interacting often exhibit unusual electronic properties. Strongly correlated electrons with greatly enhanced effective mass are present in heavy fermion compounds, whose electronic structure is essentially three-dimensional. We realized experimentally a two-dimensional heavy fermion system, adjusting the dimensionality in a controllable fashion. Artificial superlattices of the antiferromagnetic heavy fermion compound CeIn3 and the conventional metal LaIn3 were grown epitaxially. By reducing the thickness of the CeIn3 layers, the magnetic order was suppressed and the effective electron mass was further enhanced. Heavy fermions confined to two dimensions display striking deviations from the standard Fermi liquid low-temperature electronic properties, and these are associated with the dimensional tuning of quantum criticality.

Theory of carrier transport in bilayer graphene

Abstract: We develop a theory for density, disorder, and temperature-dependent electrical conductivity of bilayer graphene in the presence of long-range charged impurity scattering and short-range defect scattering, establishing that both contribute significantly to determining bilayer transport properties. We find that although strong screening properties of bilayer graphene lead to qualitative differences with the corresponding singlelayer situation, both systems exhibit the approximately linearly density-dependent conductivity at high density and the minimum conductivity behavior around the charge neutrality point due to the formation of inhomogeneous electron-hole puddles. The importance of short-range disorder in determining bilayer conductivity is a qualitative finding of our work. Ever since the discovery of graphene, 1 its transport properties as functions of carrier density and temperature have been of key fundamental and technological interest. The fundamental interest arises from the unique linear massless chiral Dirac dispersion of electrons holes in the graphene conduction valence band with the system being a zero-gap semiconductor which on doping or external-field-induced gating changes its character continuously from being an “electron-metal” to a “hole-metal” as it goes through the charge neutral Dirac point. Unique transport properties of massless, gapless, and chiral Dirac particles in twodimensional 2D single-layer graphene SLG as functions of their density and temperature have attracted a great deal of experimental and theoretical attention over the last few years. More recently, however, carrier transport in 2D bilayer graphene BLG has attracted considerable attention. 2‐4 In BLG, the carriers tunnel quantum mechanically between the two layers leading to a modified band dispersion which is approximately parabolic with an effective mass of about 0.033me. 4 BLG transport thus involves dynamics of chiral, parabolic dispersion carriers in the zero band-gap situation in

Investigation of the negative-mass behaviors occurring below a cut-off frequency

Abstract: Negative-mass phenomena occurring below a cut-off frequency are examined using both theoretical and experimental methods. The paper begins with an investigation of a mass–spring structure, the effective mass of which is shown to be negative below a specific frequency. Due to the decaying nature of lattice waves in the negative-mass system, the transmission drop induced by negative effective mass is demonstrated experimentally. Further investigation is conducted for a rectangular solid waveguide with clamped boundary conditions. It is shown that the lowest bandgap mode of the clamped waveguide can be attributed to negative effective mass below a cut-off frequency. Based on this observation, elastic metamaterials made of a steel grid filled with styrene butadiene rubber are designed and fabricated. Both the simulation and experimental analyses demonstrate that the designed metamaterials have negative effective mass below a cut-off frequency.

Fabrication of a Nanomechanical Mass Sensor Containing a Nanofluidic Channel

Abstract: Nanomechanical resonators operating in vacuum are capable of detecting and weighing single biomolecules, but their application to the life sciences has been limited by viscous forces that impede their motion in liquid environments. A promising approach to avoid this problem, encapsulating the fluid within a mechanical resonator surrounded by vacuum, has not yet been tried with resonant sensors of mass less than ∼100 ng, despite predictions that devices with smaller effective mass will have proportionally finer mass resolution. Here, we fabricate and evaluate the performance of doubly clamped beam resonators that contain filled nanofluidic channels and have masses of less than 100 pg. These nanochannel resonators operate at frequencies on the order of 25 MHz and when filled with fluid have quality factors as high as 800, 2 orders of magnitude higher than that of resonators of comparable size and frequency operating in fluid. Fluid density measurements reveal a mass responsivity of 100 Hz/fg and a noise equ...

Electronic band structure calculations for biaxially strained Si, Ge, and III-V semiconductors

Abstract: Electronic band structure and effective masses for relaxed and biaxially strained Si, Ge, III–V compound semiconductors (GaAs, GaSb, InAs, InSb, InP) and their alloys (InxGa1−xAs, InxGa1−xSb) on different interface orientations, (001), (110), and (111), are calculated using nonlocal empirical pseudopotential with spin-orbit interaction. Local and nonlocal pseudopotential parameters are obtained by fitting transport-relevant quantities, such as band gap and deformation potentials, to available experimental data. A cubic-spline interpolation is used to extend local form factors to arbitrary q and to obtain correct workfunctions. The nonlocal and spin-orbit terms are linearly interpolated between anions and cations for III–V semiconductors. The virtual crystal approximation is employed for the InxGa1−xAs and InxGa1−xSb alloys and deformation potentials are determined using linear deformation-potential theory. Band gap bowing parameters are extracted using least-square fitting for relaxed alloys and for strai...

Bulklike hot carrier dynamics in lead sulfide quantum dots.

Abstract: Hot electronic dynamics in lead sulfide nanocrystals is interrogated by degenerate pump−probe spectroscopy with 20−25 fs pulses over a broad frequency range around three times the nanocrystal band gap. For each nanocrystal diameter, an initial reduction in absorption is seen only at the peak of the quantum confined E1 transition, while increased absorption is seen at all other wavelengths. The signals from the nanocrystals are ∼300 times weaker than expected for a two-level system with the same absorbance and molar extinction coefficient and are weaker near time zero. These results appear to be inconsistent with quantum confinement of the initially excited high energy states. Arguments based on carrier scattering length, the wave packet size supported by the band structure, and effective mass are advanced to support the hypothesis that, for many direct-gap semiconductor quantum dots, the carrier dynamics at three times the band gap is localized on the 1−2 nm length scale and essentially bulklike except fo...

Tuning carrier type and density in Bi2Se3 by Ca-doping

Abstract: The carrier type and density in Bi2Se3 single crystals are systematically tuned by introducing a calcium (Ca) dopant. A carrier density of ∼1×1017 cm−3 which corresponds to ∼25 meV in the Fermi energy is obtained in both n- and p-type materials. Electrical transport properties show that the insulating behavior is achieved in low carrier density crystals. In addition, both the band gap and reduced effective mass of carriers are determined.

Fermi Surface and Mass Enhancement in KFe2As2 from de Haas-van Alphen Effect Measurements

Abstract: We report on a band structure calculation and de Haas–van Alphen measurements of KFe 2 As 2 . Three cylindrical Fermi surfaces are found. Effective masses of electrons range from 6 to 18 m e , m e being the free electron mass. Remarkable discrepancies between the calculated and observed Fermi surface areas and the large mass enhancement (\({\gtrsim}3\)) highlight the importance of electronic correlations in determining the electronic structures of iron pnicitide superconductors.

An Introduction to Relativistic Quantum Chemistry

Abstract: Chemistry is governed by the shell structure of the atoms. This holds in particular concerning the periodic system of chemical elements. Non-relativistic quantum chemistry describes the motion of electrons and nuclei and their mutual interactions to a first approximation. It reproduces a large fraction of chemistry of the more important lighter elements sufficiently well. A significant amount of chemical insight can already be gained from the analysis of the atomic one-electron orbitals. However, while valence electrons have ‘non-relativistically small’ energies, they become ‘relativistically fast’ in the neighborhood of heavy nuclei. The importance of relativistic effects in the atomic valence shells increases approximately as Z2. Relativity significantly changes the chemical trends at the bottom of the periodic table. The relativistic effects of the valence electrons can be classified as direct and indirect ones. The direct ones are due to the increase of the effective mass with velocity, to the change of the electric nuclear attraction of a spinning electron, and to the magnetic spin-orbit coupling. The indirect effects on the valence electrons are due to the relativistic changes of nuclear shielding and Pauli repulsion by the inner orbitals. The changes of the radial, the angular, and the quaternionic phase behavior of the relativistic atomic valence orbitals modify the atomic bonding properties, the energetics, the structure and properties of the molecules.

Negative effective mass below a cut-off frequency

Abstract: Negative mass phenomena occurring below a cut-off frequency is examined by both theoretical and experimental methods. The paper begins with the investigation on a mass-spring structure, the effective mass of which is shown to be negative below a specific frequency. Due to the decaying nature of lattice waves in the negative-mass system, the transmission drop induced by negative effective mass is demonstrated experimentally. Further investigation is conducted for a rectangular solid waveguide with clamped boundary conditions. It is shown that the lowest bandgap mode of the clamped waveguide can be attributed to negative effective mass below a cut-off frequency. Based on this observation, elastic metamaterials made of the steel grid filled by styrene butadiene rubber are designed and fabricated. Both simulation and experimental analyses demonstrate that the designed metamaterial have negative effective mass below a cut-off frequency.

The hydrostatic pressure and temperature effects on donor impurities in cylindrical quantum wire under the magnetic field

Abstract: The combined effects of hydrostatic pressure and temperature on donor impurity binding energy in cylindrical GaAs/Ga07Al03As quantum wire in the presence of the magnetic field have been studied by using a variational technique within the effective-mass approximation The results show that an increment in temperature results in a decrement in donor impurity binding energy while an increment in the pressure for the same temperature enhances the binding energy and the pressure effects on donor binding energy are lower than those due to the magnetic field

Electrodynamics of electron doped iron-pnictide superconductors: Normal state properties

Abstract: The electrodynamic properties of Ba(Fe0.92Co0.08)2As2 and Ba(Fe0.95Ni0.05)2As2 single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical conductivity consists of a broad incoherent background and a narrow Drude-like component which determines the transport properties; only the latter contribution strongly depends on the composition and temperature. This subsystem reveals a T 2 behavior in the dc resistivity and scattering rate disclosing a hidden Fermi-liquid behavior in the 122 iron-pnictide family. An extended Drude analysis yields the frequency dependence of the effective mass (with m � =mb � 5 in the static limit) and scattering rate that does not disclose a simple power law. The spectral weight shifts to lower energies upon cooling; a significant fraction is not recovered within the infrared range of frequencies.