Thermoelectric properties of Bi2Se3/Bi2Te3/Bi2Se3 and Sb2Te3/Bi2Te3/Sb2Te3 quantum well systems

In this work, we develop a theory of thermoelectric transport properties in two-dimensional semiconducting quantum well structures. Calculations are performed for n-type 0.1 wt.% CuBr-doped Bi₂Se₃/Bi₂Te₃/Bi₂Se₃ and p-type 3 wt.% Te-doped Sb₂Te₃/Bi₂Te₃/Sb₂Te₃ quantum well systems in the temperature range 50–600 K. It is found that reducing the well thickness has a pronounced effect on enhancing the thermoelectric figure of merit (ZT). For the n-type Bi₂Se₃/Bi₂Te₃/Bi₂Se₃ with 7 nm well width, the maximum value of ZT is estimated to be 0.97 at 350 K and for the p-type Sb₂Te₃/Bi₂Te₃/Sb₂Te₃ with well width 10 nm the highest value of the ZT is found to be 1.945 at 440 K. An explanation is provided for the resulting higher ZT value of the p-type system compared to the n-type system.     

Bi2Te3-xSex(x≤3)同晶化合物电子结构的第一性原理研究

本文采用基于密度泛函理论的第一性原理全势能线性缀加平面波方法(FLAPW),分析了Bi₂Te_3-xSe_x体系中各原子自旋轨道耦合(SOI)的p_1/2修正对体系性质的影响,并对Bi₂Te_3-xSe_x(x≤3)同晶化合物的电子特性进行系统的理论研究,首次计算出Bi₂S 关键词： 2Te_3-xSe_x(x≤3)同晶化合物')" href="#">Bi₂Te_3-xSe_x(x≤3)同晶化合物 第一性原理 电子结构 自旋轨道耦合     

Structural defects in Cu-doped Bi2Te3 single crystals

The relation between the concentration of free charge carriers and the concentration of copper atoms in Bi₂Te₃ single crystals doped with copper over a wide range of concentrations has been investigated, with the aim of clarifying the existence of inactive Cu ions. Changes in the concentration of free charge carriers arising from Cu-doping of the melt with that induced by electrochemical intercalation of copper are compared. Models of possible defect structures are proposed for both doped and intercalated single crystals of Bi₂Te₃.     

High-pressure thermoelectric characteristics of Bi2Te3 semiconductor with different charge carrier densities

The measurements of the absolute values of the thermopower and of the relative electrical resistance have been performed for n type Bi₂Te₃ under hydrostatic pressure up to 9 GPa at room temperature. Under pressures exceeding 5 GPa and up to the phase transition (at 7 GPa), the samples with the charge carrier density below 10^?19 cm^?3 exhibit an anomalous growth of the thermopower. For the purest sample (n = 10^?18 cm^?3), the thermopower is as high as +150 μV/K. The pressure dependence of the electrical resistance for n-Bi₂Te₃ does not exhibit any anomalies up to the pressure corresponding to the phase transition (7 GPa). Thus, the state with the giant thermoelectric efficiency is found in Bi2Te3 under pressure before the phase transition.     

Electrodeposition of thermoelectric Bi2Te3 thin films with added surfactant

Bismuth telluride (Bi₂Te₃) thin films were electrodeposited at room temperature from nitric baths in the presence of a surfactant, cetyltrimethylammonium bromide (CTAB). Nearly stoichiometric Bi₂Te₃ thin films were obtained from electrolytes containing 7.5 mM Bi(NO₃)₃. The surface morphology and mechanical properties of the electrodeposited thin film were improved by the addition of CTAB to the electrolyte, while the electrical and thermoelectric properties were preserved. Post-deposition annealing in a reducing environment did not improve the electrical and thermoelectric properties, possibly because the change in the microstructure of the Bi₂Te₃ thin film was too small.     

STM/STS investigation of carbon nanotubes deposited on Bi2Te3 surface

This paper reports our scanning tunneling microscopy and spectroscopy (STM/STS) study of double-walled and multi-walled carbon nanotubes (CNTs) of different diameter deposited on Bi₂Te₃ (narrow gap semiconductor). The approximate diameter of the studied double-walled and multi-walled CNTs was 2 nm and 8 nm, respectively. Crystalline Bi2Te3 was used as a substrate to enhance the contrast between the CNTs and the substrate in the STS measurements performed to examine peculiarities of CNT morphology, such as junctions, ends or structural defects, in terms of their electronic structure.      

Local atomic structure in molten Si3Sb2Te3 phase change material

By means of ab initio molecular dynamics calculations, we have studied the local structures of liquid and amorphous Si₃Sb₂Te₃. The results show that all the constitute elements in liquid Si₃Sb₂Te₃ are octahedrally coordinated. While in amorphous state, Sb and Te atoms are mainly octahedrally coordinated and Si atoms are mainly tetrahedrally coordinated. In both states, Si is mainly homo-bonded by Si. Finally, we proposed a phase separation model for liquid and amorphous Si₃Sb₂Te₃, which is responsible for the good performance of Si₃Sb₂Te₃ alloy as a phase change material.     

Specific features in the behavior of the effective mass and mobility in n-(Bi, Sb)2(Te, Se, S)3 solid solutions

The thermoelectric properties of the multicomponent solid solutions Bi_2?x Sb_xTe_3?y?z Se_yS_z with substitutions of atoms in both sublattices of Bi₂Te₃ were studied. The data obtained in studies of the galvanomagnetic effects in weak magnetic fields were used to properly take into account the change in the carrier scattering mechanisms due to the substitutions Sb → Bi, Se, and S → Te in the solid solutions. The mobility μ₀ with inclusion of the degeneracy, the effective density-of-states mass m/m ₀, and the lattice thermal conductivity κ_L were calculated. An analysis was carried out for the quantities μ₀, m/m ₀, and κ_L in the solid solutions under study as functions of the composition, carrier concentration, and temperature.     

Characterization of Mn-doped Sb1.5Bi0.5Te3 single crystals

Abstract

Single crystals of (Sb_0.75Bi_0.25)_2-xMn_xTe₃ (x = 0.0–0.05) were characterized by X-ray diffraction, measurements of reflectance in the plasma resonance frequency region, Hall coefficient, electrical conductivity, and Seebeck coefficient. It was found that Mn atoms in the crystal structure of Sb_1.5Bi_0.5Te₃ behave like acceptors; the increase in the hole concentration is explained by the formation of substitutional defects of Mn'_Sb and Mn'_Bi in the crystal lattice of the studied crystals.     

Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations

Thermoelectric properties of La or Ce-doped Bi₂Te₃ alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi₇Te₁₂ and La₂Bi₆Te₁₂ was larger than that of Bi₂Te₃, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi₇Te₁₂ and La₂Bi₆Te₁₂ decreased, which caused a reduction of power factor of these La-doped Bi₂Te₃ alloys in comparison with Bi₂Te₃. The influence of Ce doping on the band structure and thermoelectric properties of Bi₂Te₃ was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi₂Te₃-based thermoelectric materials.     

MOCVD synthesis of compositionally tuned topological insulator nanowires

Device applications involving topological insulators (TIs) will require the development of scalable methods for fabricating TI samples with sub‐micron dimensions, high quality surfaces, and controlled compositions. Here we use Bi‐, Se‐, and Te‐bearing metalorganic precursors to synthesize TIs in the form of nanowires. Single crystal nanowires can be grown with compositions ranging from Bi₂Se₃ to Bi₂Te₃, including the ternary compound Bi₂Te₂Se. These high quality nanostructured TI compounds are suitable platforms for on‐going searches for Majorana fermions (Mourik et al., Science 336 , 1003 (2012) and Cook et al., Rev. B 86 , 155431 (2012) [1, 2]).

     

Electrodeposition and characterization of thermoelectric Bi2Te2Se/Te multilayer nanowire arrays

Multilayer nanowire arrays of a new heterogeneous thermoelectric material, Bi₂Te₂Se/Te, were successfully fabricated by a template-assisted pulsed electrodeposition method. The nanowires were characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, high resolution transmission electron microscopy, and energy dispersive X-ray spectroscopy, respectively. The diameter of the nanowires is in the range of 60–85 nm. By adjusting the concentration of Te precursor, the length of the Te segment can be modulated. At sufficient low concentration of Te precursor, the phase composition of the other segment can even be changed from Bi₂Te₂Se to Bi₂Se₂Te. The formation and growth mechanisms of the nanowires were proposed.     

Effect of nanocrystallinity on lattice dynamics in Bi2Te3 based thermoelectrics

The lattice dynamics in as‐cast and nanocrystalline thermoelectric Bi₂Te₃ based p‐type and n‐type material were investigated using inelastic neutron scattering. Generalized densities of phonon states show substantial agreement between the lattice dynamics in as‐cast samples and previous studies. The lattice dynamics in the nanocrystalline materials differ significantly from its as‐cast counterparts in the acoustic phonon regime. In nanocrystalline p‐type and n‐type compounds, the average acoustic phonon group velocity was found to be reduced to 80(5)% and 95(2)% of the value in as‐cast material. It is argued that point‐defect and strain contrast scattering may play an important role for the understanding of lattice thermal conductivity in (nanocrystalline) Bi₂Te₃ based thermoelectrics beside the observed decrease of sound velocity. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

The Cu and Te coordination environments in Cu-doped Ge–Te glasses

The structure of Ge₂₀Te₈₀, Ge₁₅Cu₈Te₇₇ and Ge₁₅Cu₅Te₈₀ glasses was investigated by diffraction techniques and extended X-ray absorption fine structure measurements. Large structural models were generated by fitting experimental data by the reverse Monte Carlo simulation technique. In Ge₂₀Te₈₀ glass, both Ge and Te obey the 8−N rule, and the structure is built up of GeTe₄ tetrahedra connected via Te–Te bonding or shared Te atoms connected to two Ge atoms. The coordination number of Te is significantly higher than 2 in Ge₁₅Cu₈Te₇₇. The average coordination number of Cu is 3.41±1 in this alloy. In Ge₁₅Cu₅Te₈₀ glass, Cu binds mostly to Te, while Cu–Cu bonding is significant in Ge₁₅Cu₈Te₇₇.     

A tunneling spectroscopy study of the temperature dependence of the forbidden band in Bi2Te3 and Sb2Te3

Tunneling measurements of dI/dV, d ² I/dV ², and d ³ I/dV ³ were formed along the C ₃ axis (normally to layers) for Bi₂Te₃ and Sb₂Te₃ layered semiconductors in the temperature range 4.2<T>29 5 K. Temperature dependences of the forbidden band energy E _g were obtained. The forbidden band energy in Bi₂Te₃ was 0.20 eV at room temperature and increased to 0.24 eV at T=4.2 K. The E _g value for Sb₂Te₃ was 0.25 eV at 295 K and 0.26 eV at 4.2 K. The distance between the top of the higher valence band of light holes and the top of the valence band of heavy holes situated lower was found to be ΔE _V≈19 meV in Bi₂Te₃; this distance was independent of temperature. The conduction bands of Bi₂Te₃ and Sb₂Te₃ each contain two extrema with distances between them of ΔE _c≈25 and 30 meV, respectively.     

Many-body effects on the width of the band gap in Bi2Te2X (X = Te, Se, S) topological insulators

The spectrum of quasiparticles of Bi₂Te₂X (X = Te, Se, S) three-dimensional topological insulators has been theoretically studied in the GW approximation with the inclusion of the spin-orbit interaction in the construction of the Green’s function and self-energy. It has been shown that many-body corrections to the Kohn-Sham states in Bi₂Te₂X increase the fundamental band gap similar to conventional semiconductors. However, the band gap at the Γ point decreases in this case. Gaps in the quasiparticle spectrum obtained in agreement with the experimental data correspond to the difference between the minimum of the conduction band, which is located on the Γ-Z line, and the maximum of the valence band, which lies beyond the symmetric directions in the mirror plane.     

Electric quadrupole interaction of111Cd in the system Sb1−xMx (M=Ag,Cd,In,Sn), Sb2Te3, Bi2Te3 and In2Te3

We have performed TDPAC-measurements to investigate the static quadrupole interaction of₁₁₁Cd in the classic semimetal Sb. The coupling constant depends on the concentration of small amounts of metal admixtures. The only exception is the system Sb_1–xAg_x. The temperature dependence of the efg in the narrow gap semiconductors Sb₂Te₃ and Bi₂Te₃ is similar to that one in Te. In contrast to these results the efg in the III–VI-semiconductor In₂Te₃ is temperature independent.     

Local structure of AlSb2Te3 thin film studied by experimental and theoretical methods

Local structure of AlSb₂Te₃ thin film was studied by experiments and theoretical calculations. Results show that both Sb and Te atoms are likely to be replaced by Al to form Al–Sb and Al–Te covalent bonds. At a smaller dopant concentration, Al atoms presumably incorporate into Sb₂Te₃ matrix by substitute Sb or Te atoms without spoiling its structural unit. Compared together with other reported data, for Al doping Sb₂Te₃ PCM material, optimizing Al content is a key criteria for its phase stability and electric performance.