粗糙界面对Bi2Te3/PbTe超晶格热电优值影响的理论分析

以Bi₂Te₃/PbTe超晶格薄膜为例,分析电子在Bi₂Te₃量子阱中的输运过程,综合了薄膜的经典散射效应和理想量子效应,并以此混合效应为基础,在PbTe障碍层厚度一定时,模拟计算了两种混合效应中量子效应占不同比例时,Bi₂Te₃/PbTe超晶格热电优值的变化.在镜面反射占混合效应的0.3时,得到的热电优值与当前报道的量子阱超晶格的实验值接近. 关键词： 超晶格 粗糙界面 热电优值     

Studies on Al<Subscript>2</Subscript>O<Subscript>3</Subscript>, CuO,and TiO<Subscript>2</Subscript> water-based nanofluids: A comparative approach in laminar and turbulent flow

The Prandtl number, Reynolds number and Nusselt number are functions of thermophysical properties of nanofluids, and these numbers strongly influence the convective heat transfer coefficient. The thermophysical properties vary with volumetric concentration of nanofluids. Therefore, a comprehensive analysis was performed to evaluate the effects on the performance of nanofluids due to variations of density, specific heat, thermal conductivity and viscosity, which are functions of nanoparticle volume concentration. Three metallic oxides, aluminum oxide (Al₂O₃), copper oxide (CuO), and titanium dioxide (TiO₂), dispersed in water as the base fluid were studied. A convenient figure of merit, known as the Mouromtseff number, is used as a base of comparisonfor laminar and turbulent flows. The results indicated that the considered nanofluids can successfully replace water in specific applications for a single-phase forced convection flow in a tube.     

The effect of titanium diboride addition on the thermoelectric properties of β-FeSi2 semiconductors

β-FeSi₂-TiB₂ composites with various amounts of TiB₂, from 0 up to 30 vol%, were prepared by hot pressing. The electrical and thermal conductivities, and the Seebeck coefficient were measured as a function of temperature. The results show that the thermal and electrical transport behavior of the composites is different as the volume fraction of TiB₂ is below and above about 0.255. A 5 vol% TiB₂ added sample has higher figure of merit than one without TiB₂ for temperatures above 650 K. The influence of an additional phase, ε-FeSi, formed during the hot pressing, on the thermoelectric properties of the β-FeSi₂-TiB₂ composites was also discussed.     

Theoretical investigation of the thermoelectric transport properties of BaSi2

The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi 2 . With the constant relaxation time and rigid band approximation,the electrical conductivity,Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory,further evaluated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi 2 is predicted to be quite high at room temperature,implying that optimal doping may be an effective way to improve thermoelectric properties.     

Surface morphology and luminescence characterization of β-FeSi2 thin films prepared by pulsed laser deposition

β-FeSi₂ thin films were prepared on Si (1 1 1) substrates by pulsed laser deposition (PLD) with a sintering FeSi₂ target and an electrolytic Fe target. The thin films without micron-size droplets were prepared using the electrolytic Fe target; however, the surface without droplets was remarkably rougher using the Fe target than using the FeSi₂ target. After deposition at 600 °C and then annealing at 900 °C for 20 h, XRD indicated that the thin film prepared using the Fe target had a poly-axis-orientation, but that prepared using the FeSi₂ target had a one-axis-orientation. The PL spectra of the thin films prepared using the FeSi₂ and Fe targets at a growth temperature of 600 °C and subsequently annealed at 900 °C for 20 h had A-, B- and C-bands. Moreover, it was found that the main peak at 0.808 eV (A-band) in the PL spectrum of the thin films prepared using the FeSi₂ target was the intrinsic luminescence of β-FeSi₂ from the dependence of PL peak energy on temperature and excitation power density.     

Investigation of the possibilities for increasing the thermoelectric figure of merit of nanostructured materials based on Bi2Te3-Sb2Te3 solid solutions

The transport coefficients and thermoelectric figure of merit ZT for bulk nanostructured materials based on Bi₂Te₃-Sb₂Te₃ solid solutions have been investigated theoretically. Similar materials prepared by rapid quenching of the melt with the subsequent grinding and sintering contain amorphous and nanocrystalline regions with different sizes of particles. According to the performed estimations, the thermoelectric figure of merit of the amorphous phase can exceed the value of ZT for the initial solid solution by a factor of 2?C3 primarily due to the significant decrease in the thermal conductivity. The effective transport coefficients of the medium as a whole have also been investigated as a function of the parameters of each phase, and the concentration range of the amorphous phase, which corresponds to the effective values ZT > 1, has been determined.     

纳米β-FeSi2/a-Si多层膜室温光致发光分析

采用射频磁控溅射的方法,在Si（100）基片上制备了纳米β-FeSi₂/Si多层结构,利用X射线衍射、透射电子显微镜、光致发光光谱等表征技术,研究了β-FeSi₂/Si多层结构的结构、成分和光致发光特性.研究结果表明：利用磁控溅射法得到的Fe/Si多层膜,室温下能够检测到β-FeSi₂的1.53 μm处光致发光信号;未退火时多层膜是（非晶的FeSi₂+β-FeSi₂颗粒）/非晶Si结构,退火后则是 关键词： 2')" href="#">β-FeSi₂ 磁控溅射 XRD 光致发光光谱     

Effect of tunneling on the thermoelectric efficiency of bulk nanostructured materials

The possibility of increasing the thermoelectric figure of merit for bulk nanostructured materials has been investigated theoretically. The kinetic coefficients of the nanostructured material have been calculated and evaluated under the assumption that the dominant role in the transfer is played by the tunneling of electrons between nanoparticles. The limiting case of the absence of phonon thermal conductivity through barrier layers has been considered. It has been demonstrated using the estimates obtained for materials based on Bi₂Te₃ that the thermopower in the nanostructured material can be sufficiently high and that, despite the low electrical conductivity, the dimensionless thermoelectric figure of merit can be as large as 3–4 at room temperature.     

Non-stoichiometry and magneto-optic properties of magnetic bubble thin films of TmIG substituted with bismuth and gallium

Thulium iron garnet thin films substituted with bismuth and gallium were prepared by LPE from a PbO.B₂O₃ flux. Radioactive isotope tracers were added to the melt as the chemical analysis technique. The deviation from the ratio (Pb+Bi+Tm)/(Fe+Ga)=0.6 of the layers was large and a proportion of the thulium ions possibly lie on the octahedral crystallographic sites. The concentration of Bi, Pb, and Ga as a function of the growth temperature was studied. The magneto-optic properties show that the layers are well suited for use in a magneto-optic device. A figure of merit of 2.5 degree per decibel at λ=560 nm was obtained and some magnetic bubble parameters are also presented.     

Anomalous increase of the thermopower and thermoelectric figure of merit in Ga-doped <Emphasis Type="Italic">p</Emphasis>-(Bi<Subscript>0.5</Subscript>Sb<Subscript>0.5</Subscript>)<Subscript>2</Subscript>Te<Subscript>3</Subscript> single crystals

The effect of Ga doping on the temperature dependences (5 K ≤ T ≤ 300 K) of the Seebeck coefficient α, electrical conductivity σ, thermal conductivity coefficient κ, and thermoelectric figure of merit Z of p-(Bi_0.5Sb_0.5)₂Te₃ single crystals has been investigated. It has been shown that, upon Ga doping, the hole concentration decreases, the Seebeck coefficient increases, the electrical conductivity decreases, and the thermoelectric figure of merit increases. The observed variations in the Seebeck coefficient cannot be completely explained by the decrease in the hole concentration and indicate a noticeable variation in the density of states due to the Ga doping.     

Kinetics of ß-phase transformation in the heat treatment of FeSi2- and Fe2Si5-based thermoelectric alloys

FeSi₂- and Fe₂Si₅-based thermoelectric alloys have been fabricated by melt spinning and levitation melting. It was found that the levitation-melted FeSi₂-based alloy must be annealed at 800°C for 10 h to complete transformation of the β phase, while an anneal for only 6 h was needed for the melt-spun alloy. On the other hand, annealing the levitation-melted Fe₂Si₅-based alloy for 4 h was enough to complete β-phase formation, whereas 14 h was required for the melt-spun alloy. Annealing temperature dependence of the Seebeck coefficient showed that the maximum rate of transformation to β phase occurred at about 800°C for all samples. Application of the Johnson-Mehl-Avrami equation revealed that grain-boundary nucleation was predominant in the levitation-melted FeSi₂-based alloy (time exponent n = 1.1), while the zero nucleation mechanism was operative in the melt-spun alloy (n = 3.1). For the eutectoid reactions in the Fe₂Si₅-based alloys, several kinds of nucleation site were active. However, nuclei formed at grain edges were dominant in the melt-spun alloy since n = 1.6.     

Nano- and microdot array formation by laser-induced dot transfer

Fabrication of FeSi₂ nano- and microdot array was performed by utilizing droplet ejection through laser-induced forward transfer, which we named laser-induced dot transfer (LIDT). An amorphous FeSi₂ alloy source film on a transparent support was illuminated from the support by a nanosecond excimer laser pulse patterned into migcrogrid form, resulting in size- and site-controlled dot deposition. Micro-Raman spectroscopy confirmed β-FeSi₂ semiconducting crystalline phase even on unheated substrates. Moreover, the microdots exhibited near-infrared photoluminescence at the peak wavelength of 1.57 μm, which comes from the β-FeSi₂ crystalline phase precipitated during the LIDT process. The dot size was successfully reduced to approximately 500 and 300 nm in diameter and height, respectively. This technique is useful for integrating functional nano- and microdots under atmospheric room-temperature conditions.     

z-Scan characterization of zwitterionic chromophores for optoelectronic switching

Single beam z-scan measurements have been made on films containing amorphous polycarbonate and the zwitterionic chromophore, PYR-3, that has a very high second order nonlinear optical (NLO) figure of merit. The third order NLO figure of merit is ≈1.6 at 1030 nm and is comparable to that found in organic compounds optimized for high n ₂ values. The two-photon absorption coefficient is 2.1×10⁻¹² m/W, which is very low and advantageous for NLO device applications. The third order NLO refractive index is −1.4×10⁻¹⁸ m²/W.     

Acousto-optic interaction in an InI single crystal

The acousto-optic figure of merit M ₂ of the InI single crystal has been measured using the Dixon method at a laser-radiation wavelength of 1.15 μm. The maximum measured value was M ₂ = 1100 × 10^–15 s³/kg. It is comparable with the figures of merit of the most efficient acousto-optic materials: TeO₂ and KRS-5. The velocities of longitudinal ultrasonic waves along the basic directions of the InI single crystal have also been measured.     

Electron spectroscopy of iron disilicide

We have reported on the results of a complex investigation of iron disilicide FeSi₂ using characteristic electron energy loss spectroscopy, inelastic electron scattering cross section spectroscopy, and X-ray photoelectron spectroscopy. It has been shown that the main peak in the spectra of inelastic electron scattering for FeSi₂ is a superposition of two unresolved peaks, viz., surface and bulk plasmons. An analysis of the fine structure of the spectra of inelastic electron scattering cross section by their decomposition into Lorentzlike Tougaard peaks has made it possible to quantitatively estimate the contributions of individual energy loss processes to the resulting spectrum and determine their origin and energy.     

Electrical and optical properties of chlorine doped SnO2 coatings

Pure and chlorine doped SnO₂ coatings are prepared using spray pyrolysis technique. The effect of chlorine doping on the electrical and optical properties of SnO₂ are studied and compared with other types of doping. The absorption coefficient data vs photon energy are analysed and interpreted in terms of direct and indirect allowed transitions. The electrical resistivity is minimum and the figure of merit is maximum for SnO₂ coatings doped with 0.4 wt% Cl.     

Features of the structure and properties of β-FeSi<Subscript>2</Subscript> nanofilms and a β-FeSi<Subscript>2</Subscript>/Si interface

The electronic, geometric, and magnetic structure of nanofilms of the β phase of iron disilicide FeSi₂ with the (001), (100), and (010) surfaces have been simulated through density functional calculations. A substantial reconstruction of the (001) surface terminated with silicon atoms has been observed, which was accompanied by an increase in the surface symmetry and appearance of “squares” of silicon atoms. Analysis of the electron density of states (DOS) and spin DOS projected on the contributions of layers of atoms (LSDOS) indicates that all plates have metallic properties. The main contribution near the Fermi level comes from the surface iron layers and it decreases rapidly with an increase in the distance from the surface of the plate. Analysis of the calculated effective magnetic moments of atoms shows that the surface layers in the plates have a significant magnetic moment, in particular, iron layers on the (001) surface (1.89 μ_B/atom). The moments of atoms decrease rapidly with an increase in their distance from the surface. The electron and geometric regions of a (001)Si/FeSi₂ interface have been studied. Analysis of the LSDOS shows that the surface conducting state mainly determined by the contribution from the near-surface silicide layers is implemented in this region. The possibility of the formation of the perfect and sharp Si/FeSi₂ interface has been demonstrated.     

Microstructure and thermoelectric properties of Zn1−xAlxO ceramics fabricated by spark plasma sintering

Al-doped ZnO powders were synthesized via solid reaction between Zn(OH)₂ and Al(OH)₃ and consolidated by spark plasma sintering (SPS) to fabricate fine-grained Zn_1−xAl_xO ceramics as a thermoelectric material. X-ray diffraction and spectrophotometer experiments revealed that Al doping into ZnO is enhanced by the present process, and consequently the SPS-processed Zn_1−xAl_xO samples show significantly improved electrical conductivity as compared with those prepared via mixing ZnO and Al₂O₃ oxide powders. Because of the combined effect of Al doping and grain refinement, the present Zn_1−xAl_xO ceramics show much lower thermal conductivity, which also results in an enhanced dimensionless figure of merit (ZT), than un-doped ZnO oxides prepared also by SPS.     

Thermoelectric properties of Mn doped FeSix alloys hot-pressed from nitrided rapidly solidified powders

Manganese doped FeSi_x alloys (x=1.9, 2.0, 2.1, 2.3 and 2.5) with fine grain sizes of about a few micrometers and densifications over 99% have been prepared by vacuum hot-pressing at 975 °C/30 min and annealing at 800 °C/20 h from rapidly solidified powders. In addition to -FeSi₂, a silicon phase was found in the samples in the form of rods of 200 nm in diameter as x>2 and also polyhedrons of several microns in size as x=2.5. Transport property measurements revealed that excess silicon decreases the Seebeck coefficient and the electric conductivity, but increases the thermal conductivity of the -FeSi₂ based alloys, due to the high thermal but low electric conductivity of the silicon particles. A high figure of merit of 2.0×10^-4 K^-1 was obtained for the sample with x=2 at 600 °C. Low thermal conductivity of about 4 W(mK)^-1 between 400 °C and 800 °C for the samples without excess silicon suggests that some dispersed fine nitrides form during the preparation of the samples, which enhance the phonon scattering and reduce the thermal conductivity of the materials. PACS 72.15.Jf; 81.05.Hd; 81.30.Mh     

The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

The geometry, stability, and electronic properties of iron-doped silicon clusters FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n (n = 1 ~ 8) have been systematically investigated using the density functional theory (DFT) approach at the B3LYP/6-311+G* level. Our results show that the ground state structures of FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n change from planar to three-dimensional for n > 3. Bipyramidal structures, or their face-capped isomers, are favored for the larger clusters. For neutral FeSi _n clusters, their ground state structures are the trigonal, tetragonal, capped tetragonal, capped pentagonal, and combined tetragonal bipyramids for n = 4 ~ 8, respectively. The lowest-energy structures of the anionic FeSi\hbox{$_{n}^{-}$}?n clusters essentially retain similar frameworks to their neutral counterparts, while those of the cationic FeSi\hbox{$_{n}^{+}$}+n clusters are significantly deformed; this is confirmed by their calculated ionization potential and electronic affinity values. For most of the stable structures, the spin electronic configurations are s = 1 or 2 for neutral FeSi _n , s = 3/2 or 5/2 for ionic FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n. The average binding energy values generally increase with increasing cluster size, indicating the clusters can continue to gain energy during the growth process. Fragmentation and second-order energy peaks (maxima) are found at n = 2, 5, and 7 for FeSi _n /FeSi\hbox{$_{n}^{-}$}?n, n = 4 and 6 for FeSi\hbox{$_{n}^{+}$}+n, suggesting that these clusters possess higher relative stability. Furthermore, the HOMO-LUMO gap values show that anionic FeSi\hbox{$_{n}^{-}$}?n have greater chemical reactivity than cationic FeSi\hbox{$_{n}^{+}$}+n and neutral FeSi _n , except when n = 7.