Thermoelectric Figure-of-Merit Calculations in Heavily Doped p-Type Lead Telluride

The thermoelectric properties of heavily doped p-PbTe have been studied theoretically in the temperature range from 300 to 900 K. Calculations are based on a three-band model of the PbTe spectrum that takes the transport of electrons and light holes into account in the L-extrema and heavy holes in the Σ-extrema. On the basis of the Boltzmann kinetic equation, a complete set of relevant kinetic characteristics, including the electrical and thermal conductivities, the Seebeck coefficient, and the thermoelectric figure-of-merit ZT has been calculated. All calculated thermoelectric quantities agree well with the available experimental data in the entire temperature interval from 300 to 900 K. The calculation reproduces a significant increase in the thermoelectric figure-of-merit to the value ZT = 1.2 which has been recently detected experimentally in heavily doped p-PbTe samples.     

Layer stacking dependence on thermoelectric properties of massive Dirac fermions in bilayer graphene

We numerically study the thermoelectric transport in AB- and AA-stacked bilayer graphene in the presence of a strong magnetic field and disorder. In the AB-stacked case, we find that the thermoelectric conductivities display different asymptotic behaviors, depending on the ratio between the temperature and the width of the disorder-broadened Landau levels (LLs), similar to those of monolayer graphene. In the high temperature regime, the transverse thermoelectric conductivity α _xy saturates to a universal value 5.54k _B e/h at the center of each LL, and displays a linear temperature dependence at low temperatures. The calculated Nernst signal has a peak with a height of the order of k _B /e, and the thermopower changes sign at the central LL. We attribute this unique behavior to the coexistence of particle and hole LLs. In the AA-stacked bilayer case, it is found that the thermoelectric transport properties are consistent with the behavior of a band insulator. The obtained results demonstrate the sensitivity of the thermoelectric conductivity to the band gap near the Dirac point.     

Electronic structure of α-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>: Ab initio simulations and comparison with experiment

Al₂O₃ films 150 Å thick are deposited on silicon by the ALD technique, and their x-ray (XPS) and ultraviolet (UPS) photoelectron spectra of the valence band are investigated. The electronic band structure of corundum (α-Al₂O₃) is calculated by the ab initio density functional method and compared with experimental results. The α-Al₂O₃ valence band consists of two subbands separated with an ionic gap. The lower band is mainly formed by oxygen 2s states. The upper band is formed by oxygen 2p states with a contribution of aluminum 3s and 3p states. A strong anisotropy of the effective mass is observed for holes: m _h⊥ ^* ≈ 6.3m ₀ and m _h‖ ^* ≈ 0.36m ₀. The effective electron mass is independent of the direction m _e‖ ^* ≈ m _e⊥ ^* ≈ 0.4m ₀.     

The effective Hamiltonian for copper oxides

The concentration dependence of the exchange integral for the subsystem of spin moments of copper ions J(h) = J ? J ₁ × h ? J ₂ × h ² has been calculated for the Emery model within the effective Hamiltonian obtained with due regard to intersite interactions and oxygen configurations with different numbers of holes. It is shown that allowance for the oxygen single-hole states occurring upon doping leads to additional contributions to J(h), whose intensities depend on the intersite correlations of the nearest environment of exchange-coupled copper ions.     

Coherent electron-hole BCS state: Study of dynamics

The first experimental study of the evolution of a coherent electron-hole (e-h) BCS-like state in bulk GaAs at room temperature is presented. We explicitly demonstrate that the total spontaneous emission from e-h pairs located within the conduction and valence bands approaches zero when the radiative recombination of the e-h BCS state occurs. This confirms that a vast majority of electrons and holes available are condensed at the very bottoms of the bands and form the BCS state. The average lifetime of this state is measured to be around 300 fs. We also show that the coherence of electrons and holes of the BCS state is preserved for a much longer time compared to the intraband relaxation time T₂.     

Thermoelectric figure of merit in a quantum wire coupled to a graphene sheet between ferromagnetic leads

We theoretically investigate the figure of merit ZT for a quantum wireside-coupled by a graphene sheet and sandwiched between two ferromagnetic electrodes withnoncollinear magnetic moments. By using the nonequilibrium Green’s function combining withthe tight-binding Hamiltonian, we demonstrate that the ZT for the system developsan oscillating behavior and weakly depends on the wire-graphene coupling strength as wellas magnetic configuration of the leads. On the contrary, it is strongly dependent ontemperature and the polarization strength of the leads. Importantly, the maximum value ofZT for thesystem without the polarization strength (p = 0) is about 1.1 at temperature k _B T =0.015Γ ₀, which is in agreement with theexperimental measurements for silicon nanowires.     

Emission of ballistic photoelectrons from <Emphasis Type="Italic">p</Emphasis>-GaN(Cs,O) with the effective negative electron affinity

This paper reports on a study of the emission of ballistic photoelectrons from p-GaN(Cs,O) with an effective negative electron affinity. At photon energies less than the GaN band gap width, where emission of electrons originates from photoexcitation of surface and near-surface states, an increment in the energy of ballistic electrons is equal to that of exciting photons, which is substantiated by the dispersionless character of the initial states. At photon energies exceeding the band gap width, the excess energy of light is partitioned among the kinetic energies of ballistic photoelectrons and holes in accordance with their effective masses. This relation was used to determine the effective hole mass along the c axis of the GaN lattice of the wurtzite structure, which turned out to be m* _h‖ = (0.60 ± 0.15)m ₀.     

Ferromagnetism of metallic compounds with the perovskite structure

On the basis of the concept of strong interaction in one unit cell, it is stated that ferromagnetic instability can occur in a system with hops between oxygen anions and transition metal (Me) cations in A_1?xB_xMeO₃ compounds. A phase diagram is constructed to describe the occurrence of ferromagnetic ordering as a function of the average number of holes (h_{t, d}) and (h_p) in the low-spin or high-spin t _2g ⁶ or high-spin 3d¹⁰ shell of the transition metal and in the 2p⁶ shells of O^2?.     

Die charakteristische Thermokraft der Grenzflächenatome

For a single-band conductor where two or more scattering mechanisms are present, each giving rise to a characteristic thermoelectric powerS _n and a electrical resistivity? _n the resultant thermoelectric powerS is given, as a first approximation, by\(S = \sum\limits_n {\varrho _n S_n /\varrho } \). Denoting withS ₀ the characteristic thermoelectric power due to the scattering of the conduction electrons by the boundary atoms, and withS _i and? _i the resultant thermoelectric power and electrical resistivity arising from all other scattering mechanisms, one may writeS=S ₀+? _i(S _i?S ₀)/?. The thermoelectric powerS and the electrical resistivity? of thin layers of potassium, evaporated in a vacuum ～5·10^?9 Torr on a glass substrate at 90° K temperature, were measured at different thicknesses. The variation ofS as a function of 1/? verifies the above mentioned relation. Thus, the thermoelectric power, characteristic for the scattering by potassium boundary atoms can be determined.     

Analytic properties of the effective dielectric constant of a two-dimensional Rayleigh model

Analytic properties of the dimensionless static effective dielectric constant f(p, h) of a two-dimensional Rayleigh model (p is the concentration and h is the ratio of the dielectric constants of components) are considered as a function of the complex variable h. It is shown that the only singularities of the function f(p, h) are first-order poles for real h = h _n < 0 (n = 1, 2, ...) with the condensation point h = ?1, which form an infinite discrete (countable) set. The positions of the first ten poles of the function f(p, h) and the residues at these points are calculated and represented graphically versus the concentration. Based on the results obtained, a pole-type approximate formula is proposed that describes the behavior of the function f(p, h) over a wide range of p and complex h.     

New boron barrelenes and tubulenes

The structure of a new class of boron nanostructures—barrelenes and tubulenes—based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B₈₀. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C _5v symmetry) and a metal (D _5h symmetry).     

Formation and composition of the clathrate phase in the H<Subscript>2</Subscript>O-H<Subscript>2</Subscript> system at pressures to 1.8 kbar

The transition of the hexagonal ice phase I_h to the clathrate phase sII has been found in the H₂O-H₂ system at a pressure of about 1 kbar under conditions of an excess of gaseous hydrogen. The pressures of the I_h → sII and sII → I_h transitions have been determined over a temperature range from ?36 to ?18°C, and the pressure dependence of the synthesis temperature of the clathrate phase from a liquid at pressures from 1.0 to 1.8 kbar has been constructed. The solubility of hydrogen in the I_h and sII phases and in liquid water has been measured. The concentration of hydrogen in the clathrate phase sII is about 1.2 wt % (10 mol %) near the boundary of the sII → I_h transition, and it increases to 2 wt % (16 mol %) at a pressure of 1.8 kbar.     

On the theory of ferromagnetism in transition metals with cubic symmetry

The idea of strong interaction within the same unit cell is used to establish the possibility of the existence of ferromagnetic instability in a system with jumps between cations of transition elements. The phase diagram of the existence of the ferromagnetic ordering as a function of the average number of holes (h _d ) in the 3d¹⁰ shell of transition elements is constructed.     

Energy spectrum of holes in Sb<Subscript>2</Subscript>Te<Subscript>2.9</Subscript>Se<Subscript>0.1</Subscript> solid solution according to the data on the transfer phenomena

The temperature dependence of the Hall coefficient of a single crystal of the p-Sb₂Te_2.9Se_0.1 solid solution grown by the Czochralski technique is studied in the temperature range 77–450 K. The data on the Hall coefficient of the p-Sb₂Te_2.9Se_0.1 are analyzed in combination with the data on the Seebeck and Nernst–Ettingshausen effects and the electrical conductivity with allowance for interband scattering. From an analysis of the temperature dependences of the four kinetic coefficients, it follows that, at T < 200 K, the experimental data are qualitatively and quantitatively described in terms of the one-band model. At higher temperatures, a complex structure of the valence band and the participation of the second-kind additional carriers (heavy holes) in the kinetic phenomena should be taken into account. It is shown that the calculations of the temperature dependences of the Seebeck and Hall coefficients performed in the two-band model agree with the experimental data with inclusion of the interband scattering when using the following parameters: effective masses of the density of states of light holes m_d1^*≈ 0.5m₀ (m₀ is the free electron mass) and heavy holes m_d2^*≈ 1.4m₀, the energy gap between the main and the additional extremes of the valence band ΔE_v ≈ 0.14 eV that is weakly dependent on temperature.     

Projected Shell Model Description of Positive Parity Band of <Superscript>130</Superscript>Pr Nucleus

Theoretical investigation of positive parity yrast band of odd-odd ¹³⁰Pr nucleus is performed by applying the projected shell model. The present study is undertaken to investigate and verify the very recently observed side band in ¹³⁰Pr theoretically in terms of quasi-particle (qp) configuration. From the analysis of band diagram, the yrast as well as side band are found to arise from two-qp configuration πh _11/2???νh _11/2. The present calculations are viewed to have qualitatively reproduced the known experimental data for yrast states, transition energies, and B(M1) / B(E2) ratios of this nucleus. The recently observed positive parity side band is also reproduced by the present calculations. The energy states of the side band are predicted up to spin 25⁺, which is far above the known experimental spin of 18⁺ and this could serve as a motivational factor for future experiments. In addition, the reduced transition probability B(E2) for interband transitions has also been calculated for the first time in projected shell model, which would serve as an encouragement for other research groups in the future.     

Conductivity anisotropy ofn-type silicon in the range of warm and hot carriers

The electric conductivity ofn-type silicon was measured as a function of the field intensity in different crystallographic directions at temperatures between 78 and 275 °K. From the data at medium fields (range of warm carriers) the coefficientsβ ₀ andγ ₀ ofSchmidt-Tiedemann's anisotropy theory were determined. Especially at low temperatures these coefficients are different for lightly and heavily doped crystals. The differences can be explained by the influence of ionized impurity scattering in addition to lattice scattering. The repopulation of the energy valleys of the conduction band as a function of the field intensity was calculated from the ratioγ ₀/β ₀ and — in the range of hot carriers — from the conductivities measured in <001> and <111> directions. A maximum increase of population of a cool valley was found to be between 0.5 and 1.2 of the zero-field population, depending on the particular sample, the field intensity being about 0.5 kV/cm and the lattice temperature 89 °K.     

Effect of chromium and tellurium impurities on the thermoelectric parameters of galena

Concentration dependences of the Seebeck coefficient, resistivity, and thermal conductivity of thermoelectric PbS crystals with chromium (0 < x ≤ 0.01) and tellurium (0 < y ≤ 0.03) impurities are examined in the temperature region of 300–800 K. It is shown that the introduction of chromium increases the number of free electrons in PbCr _x S _1–x crystals and reduces the Seebeck coefficient. However, an increase in the concentration of tellurium in PbCr _x S _1–x–y Te _y alloys raises the Seebeck coefficient while simultaneously reducing the thermal conductivity. As a result, the thermoelectric efficiency of PbCr _x S _1–x–y Te _y crystals increases. The reasons for the observed effects are discussed.     

X-ray photoelectron spectroscopy of tin oxide nanolayers

X-ray photoelectron spectra of 30- and 100-nm nanolayers, recorded in the energy range 0–35 eV, show a strong dependence of both the distribution of the density of Sn 5s, p+ O₂ p valence states and the change in the intensity ratio for the Sn 4d and O 2s subvalence states on the annealing temperature and nanolayer thickness. In the nanolayers fabricated at an annealing temperature of 450°C, an unusually strong band of O 2s states of unbound oxygen is observed, which is retained for nanolayers doped with palladium and disappears for nanolayers doped with gold and silver.     

Retardation of the relaxation over quantum-well energy levels in CdSe/ZnS quantum dots with increasing number of excited carriers

The differential transmission spectra of CdSe/ZnS quantum dots are investigated. It is revealed that the differential transmission spectra measured upon resonant excitation of electrons into the first excited state 1P(e) exhibit a number of specific features, such as a decrease in transmission at the pump frequency, bleaching in the course of the pump pulse at frequencies corresponding to the fundamental optical transition 1S _3/2(h)-1S(e) and transitions between excited hole states and the 1S(e) electron ground state, and retardation of this process with an increase in the energy of the pump pulse. The observed specific features can be explained by the following factors: (i) the absence of a “phonon bottleneck” for electrons due to the energy transfer from hot electrons to rapidly relaxing holes, (ii) relaxation through intermediate quantum-well energy levels of holes, and (iii) retardation of relaxation with increasing number of excited charge carriers in a quantum dot.     

Effect of incommensurate potential on the resonant tunneling through Majorana bound states on the topological superconductor chains

We study the transport through the Kitaev chain with incommensurate potentials coupled to two normal leads by the numerical operator method. We find a quantized linear conductance of e ² / h, which is independent to the disorder strength and the gate voltage in a wide range, signaling the Majorana bound states. While the incommensurate potential suppresses the current at finite voltage bias, and then narrows the linear response regime of the I-V curve which exhibits two plateaus corresponding to the superconducting gap and the band edge, respectively. The linear conductance abruptly drops to zero as the disorder strength reaches the critical value 2g _s + 2Δ with Δ the p-wave pairing amplitude and g _s the hopping between neighbor sites, corresponding to the transition from the topological superconducting phase to the Anderson localized phase. Changing the gate voltage also causes an abrupt drop of the linear conductance by driving the chain into the topologically trivial superconducting phase, whose I-V curve exhibits an exponential shape.