Modeling of Thermoelectric Properties of Magnesium Silicide (Mg2Si)

Thermoelectric (TE) materials based on alloys of magnesium (Mg) and silicon (Si) possess favorable properties such as high electrical conductivity and low thermal conductivity. Additionally, their abundance in nature and lack of toxicity make them even more attractive. To better understand the electronic transport and thermal characteristics of bulk magnesium silicide (Mg₂Si), we solve the multiband Boltzmann transport equation within the relaxation-time approximation to calculate the TE properties of n-type and p-type Mg₂Si. The dominant scattering mechanisms due to acoustic phonons and ionized impurities were accounted for in the calculations. The Debye model was used to calculate the lattice thermal conductivity. A unique set of semiempirical material parameters was obtained for both n-type and p-type materials through simulation testing. The model was optimized to fit different sets of experimental data from recently reported literature. The model shows consistent agreement with experimental characteristics for both n-type and p-type Mg₂Si versus temperature and doping concentration. A systematic study of the effect of dopant concentration on the electrical and thermal conductivity of Mg₂Si was also performed. The model predicts a maximum dimensionless figure of merit of about 0.8 when the doping concentration is increased to approximately 10²⁰?cm^?C3 for both n-type and p-type devices.     

Effects of Spark Plasma Sintering Temperature on Thermoelectric Properties of Higher Manganese Silicide

Higher manganese silicide (HMS) is a promising p-type thermoelectric material. HMS samples were synthesized by a vacuum induction melting process and sintered by spark plasma sintering (SPS) at various temperatures to obtain a single phase of HMS and investigate the effect of the SPS temperature on the thermoelectric properties. A single phase of HMS was obtained, and the appearance and the amount of Mn₂O₃ and MnSi as secondary phases could be controlled via the SPS temperature. The effects of the SPS temperature on the electrical conductivity and Seebeck coefficient of the HMS samples were investigated. The changes in the electrical conductivity and Seebeck coefficient were attributed to changes in the density and the amount of Mn₂O₃ secondary phase.     

Formation of the Thermoelectric Candidate Chromium Silicide by Use of a Pack-Cementation Process

Transition-metal silicides are reported to be good candidates for thermoelectric applications because of their thermal and structural stability, high electrical conductivity, and generation of thermoelectric power at elevated temperatures. Chromium disilicide (CrSi₂) is a narrow-gap semiconductor and a potential p-type thermoelectric material up to 973 K with a band gap of 0.30 eV. In this work, CrSi₂ was formed from Si wafers by use of a two-step, pack-cementation, chemical diffusion method. Several deposition conditions were used to investigate the effect of temperature and donor concentration on the structure of the final products. Scanning electron microscopy and x-ray diffraction analysis were performed for phase identification, and thermal stability was evaluated by means of thermogravimetric measurements. The results showed that after the first step, chromizing, the structure of the products was a mixture of several Cr–Si phases, depending on the donor (Cr) concentration during the deposition process. After the second step, siliconizing, the pure CrSi₂ phase was formed as a result of Si enrichment of the initial Cr–Si phases. It was also revealed that this compound has thermoelectric properties similar to those reported elsewhere. Moreover, it was found to have exceptional chemical stability even at temperatures up to 1273 K.     

Improved Thermoelectric Properties of Al-Doped Higher Manganese Silicide Prepared by a Rapid Solidification Method

Polycrystalline higher manganese silicides (HMS) Mn(Al _x Si_1−x )_1.80 (x = 0 to 0.009) were prepared by a rapid melt-spinning process combined with a spark plasma sintering method (MS-SPS). The phase composition, microstructure, and thermoelectric properties of the bulk samples were investigated. X-ray diffraction (XRD) patterns showed that all samples possessed the HMS structure, but minor amounts of the MnSi phase could be observed from the backscattered electron images. When the Al content did not exceed the solid solubility limit, the electrical conductivity of Al-doped HMS increased dramatically, and the thermal conductivity decreased, as a result of the enhancement of phonon scattering due to an increased number of defects. In addition, the maximum ZT value of 0.65 was obtained at 850 K for the sample with x = 0.0015, whereas further increase in the Al content (x > 0.0015) significantly deteriorated the thermoelectric properties, mainly because the Al content exceeded its solid solubility limit in HMS.     

硅化物与GaAs肖特基接触的快速退火特性

本文对WSi_x,TiSi_x和PtSi_x与GaAs的肖特基接触进行了研究,比较了不同组分下这三种硅化物在快速退火和常规退火后的电阻率、与GaAs接触界面的热稳定性、化学稳定性及所形成肖特基结的电特性.结果表明:TiSi_x的电阻率仅约为WSi_x的1/3;WSi_(0.8)/GaAS界面和TiSi_2/GaAs界面均具有好的热稳定性和化学稳定性;PtSi_x/GaAs界面经500℃以上的热处理表现出热不稳定性.运用快速退火工艺,WSi_(0.8)及TiSi_2均可满足作为自对准GaAs MESFET栅极材料的要求.     

常压MOCD生长的ZnO薄膜的电学性能

利用常压MOCVD法在蓝宝石(0001)衬底上沉积了非故意掺杂ZnO单晶薄膜.用Van der Pauw法测量了其从15K到室温的载流子浓度和霍耳迁移率,并用双层结构单施主模型对载流子浓度和迁移率进行了拟合分析.研究表明:ZnO薄膜浅施主能级为20.4meV,温度较低时,以电离杂质散射为主,温度较高时,以极性光学波散射为主.     

常压MOCD生长的ZnO薄膜的电学性能

利用常压MOCVD法在蓝宝石(0001)衬底上沉积了非故意掺杂ZnO单晶薄膜.用Van der Pauw法测量了其从15K到室温的载流子浓度和霍耳迁移率,并用双层结构单施主模型对载流子浓度和迁移率进行了拟合分析.研究表明:ZnO薄膜浅施主能级为20.4meV,温度较低时,以电离杂质散射为主,温度较高时,以极性光学波散射为主.     

Thermal and Thermoelectric Properties of Molecular Junctions

Molecular junctions (MJs) represent an ideal platform for studying charge and energy transport at the atomic and molecular scale and are of fundamental interest for the development of molecular‐scale electronics. While tremendous efforts have been devoted to probing charge transport in MJs during the past two decades, only recently advances in experimental techniques and computational tools have made it possible to precisely characterize how heat is transported, dissipated, and converted in MJs. This progress is central to the design of thermally robust molecular circuits and high‐efficiency energy conversion devices. In addition, thermal and thermoelectric studies on MJs offer unique opportunities to test the validity of classical physical laws at the nanoscale. A brief survey of recent progress and emerging experimental approaches in probing thermal and thermoelectric transport in MJs is provided, including thermal conduction, heat dissipation, and thermoelectric effects, from both a theoretical and experimental perspective. Future directions and outstanding challenges in the field are also discussed.     

Study on the Thermoelectric Properties of CVD SiC Deposited with Inert Gases

We deposited silicon carbide (SiC) by the chemical vapor deposition (CVD) method using the inert gases Ar and He. It was confirmed that SiC deposited with inert gases had a porous microstructure and high carbon content. We also studied the thermoelectric properties. SiC deposited with He gas had lower electrical and thermal conductivity compared with SiC deposited with Ar gas. Both samples using Ar and He exhibited a negative Seebeck coefficient, indicating n-type semiconductor behavior. The calculated figure of merit (Z) of SiC deposited with inert gases was improved compared with SiC deposited with H₂ or N₂ gas. The value for SiC deposited with He was higher than that for SiC deposited with Ar. The thermoelectric properties of porous silicon carbide deposited with inert gases were also compared with those of silicon carbide deposited with hydrogen or nitrogen gas.     

Synthesis of Thermoelectric Manganese Silicide by Mechanical Alloying and Pulse Discharge Sintering

Manganese silicide is a candidate for low-cost thermoelectric materials with low-environmental load. MnSi_1.73 compound was studied as a thermoelectric material available for thermoelectric power generation using waste heat. Manganese and silicon powders were mechanically alloyed under three different conditions (at 200 r.p.m. for 36 ks, at 400 r.p.m. for 3.6 ks and at 400 r.p.m. for 36 ks) with planetary ball milling equipment. Then, the mechanically alloyed powder was consolidated by a pulse discharge sintering process. Phases of MnSi_1.73 (primary phase) and MnSi were synthesized by mechanical alloying and pulse discharge sintering. Thermoelectric properties were dependent on the mechanical alloying condition. The sample mechanically alloyed at 400 r.p.m. for 3.6 ks gave the best thermoelectric performance. The maximum dimensionless figure of merit ZT of 0.47 was achieved at 873 K.     

常压射频低温冷等离子体清洗光刻胶研究

介绍了一种新型的常压射频低温冷等离子体放电设备,用该设备进行了清洗光刻胶的工艺实验研究.实验结果表明:在100mm硅片表面涂上9912光刻胶,用等离子体进行清洗的速率可达500nm/min,测量了清洗速率与放电功率、氧气流量和衬底温度之间的变化关系;并对离子注入(B ,5×1015cm-2)后的光刻胶进行了清洗实验,得到清洗速率为300nm/min.清洗后的电镜分析证明,经等离子体清洗后,硅片表面无损伤、无残胶.     

Improved Thermoelectric Properties of p-Type Bismuth Antimony-Based Alloys Prepared by Spark Plasma Sintering

Bi₈₅Sb_15?x Pb _x (x = 0, 0.5, 1, 2, 3) alloys have been prepared by the mechanical alloying–spark plasma sintering (MA-SPS) method. X-ray diffraction and scanning electron microscopy were used to characterize the microstructure of the alloys. The effect of Pb content on the thermoelectric properties was investigated in the temperature range 77–300 K. The results showed that the electrical transport properties of the Bi–Sb alloys changed from n-type to p-type with substitution of Sb by Pb. The maximum power factor reached 1.6 × 10^?3 W/mK² at 190 K, a significant improvement on values reported elsewhere. This study demonstrated that high-performance p-type thermoelectric Bi–Sb materials can be obtained by spark plasma sintering.     

Thermoelectric Properties of Indium-Selenium Nanocomposites Prepared by Mechanical Alloying and Spark Plasma Sintering

Indium-selenium-based compounds have received much attention as thermoelectric materials since a high thermoelectric figure of merit of 1.48 at 705?K was observed in In₄Se_2.35. In this study, four different compositions of indium-selenium compounds, In₂Se₃, InSe, In₄Se₃, and In₄Se_2.35, were prepared by mechanical alloying followed by spark plasma sintering. Their thermoelectric properties such as electrical resistivity, Seebeck coefficient, and thermal conductivity were measured in the temperature range of 300?K to 673?K. All the In-Se compounds comprised nanoscaled structures and exhibited n-type conductivity with Seebeck coefficients ranging from ?159???V?K^?1 to ?568???V?K^?1 at room temperature.     

Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering

Compact polycrystalline samples of SrZn₂Sb₂ [space group $ P\overline{3} m1 $ , a = 4.503(1) Å, c = 7.721(1) Å] were prepared by spark plasma sintering. Thermoelectric performance, Hall effect, and magnetic properties were investigated in the temperature range from 2 K to 650 K. The thermoelectric figure of merit ZT was found to increase with temperature up to ZT = 0.15 at 650 K. At this temperature the material showed a high Seebeck coefficient of +230 μV K^?1, low thermal conductivity of 1.3 W m^?1 K^?1, but rather low electrical conductivity of 54 S cm^?1, together with a complex temperature behavior. SrZn₂Sb₂ is a diamagnetic p-type conductor with a carrier concentration of 5 × 10¹⁸ cm^?3 at 300 K. The electronic structure was calculated within the density-functional theory (DFT), revealing a low density of states (DOS) of 0.43 states eV^?1 cell^?1 at the Fermi level.     

Thermoelectric Properties of Sn-S Bulk Materials Prepared by Mechanical Alloying and Spark Plasma Sintering

To study the possibility of SnS as an earth-abundant and environmentally friendly thermoelectric material, the electrical and thermal transport properties of bulk materials prepared by combining mechanical alloying and spark plasma sintering were investigated. It was revealed that SnS has potential as a good thermoelectric material, benefiting from its intrinsically low thermal conductivity below 1.0 W/m/K above 400 K and its high Seebeck coefficient over 500 μV/K. Although the highest ZT value was 0.16 at 823 K in the pristine sample, further enhancement can be expected through chemical doping to increase the electrical conductivity. It was also revealed that changing the stoichiometric ratio and sintering temperature had less apparent influence on the microstructure and thermoelectric properties of SnS because redundant S in the powders decomposed during the sintering process.     

Effect of Ce-Doping on Thermoelectric Properties in PbTe Alloys Prepared by Spark Plasma Sintering

Ce-doped Pb_1−x Ce _x Te alloys with x = 0, 0.005, 0.01, 0.015, 0.03, and 0.05 were prepared by induction melting, ball milling, and spark plasma sintering techniques. The structure and thermoelectric properties of the samples were investigated. X-ray diffraction (XRD) analysis indicated that the samples were of single phase with NaCl-type structure for x less than 0.03. The lattice parameter a increases with increasing Ce content. The lower Ce-doped samples (x = 0.005 and 0.01) showed p-type conduction, whereas the pure PbTe and the higher doped samples (x = 0, 0.015, 0.03, and 0.05) showed n-type conduction. The lower Ce-doped samples exhibited a much higher absolute Seebeck coefficient, but the higher electrical resistivity and higher thermal conductivity compared with pure PbTe resulted in a lower figure of merit ZT. In contrast, the higher Ce-doped samples exhibited a lower electrical resistivity, together with a lower absolute Seebeck coefficient and comparable thermal conductivity, leading to ZT comparable to that of PbTe. The lowest thermal conductivity (range from 0.99 W m⁻¹ K⁻¹ at 300 K to 0.696 W m⁻¹ K⁻¹ at 473 K) was found in the alloy Pb_0.95Ce_0.05Te due to the presence of the secondary phases, leading to a ZT higher than that of pure PbTe above 500 K. The maximum figure of merit ZT, in the alloy Pb_0.95Ce_0.05Te, was 0.88 at 673 K.     

Thermoelectric Properties of an Al-Doped In-Sn-Te-Based Alloy

In-Sn-Te-based alloys usually have low electrical and thermal conductivity. In the present work we substituted Al for In in an In-Sn-Te alloy and prepared an (In_1.9Al_0.1Te₃)_0.08(SnTe)_0.92 alloy by spark plasma sintering. Substitution of Al for In favors the formation of indium impurity levels in this structure and accounts for the decrease of the band gap (E _g) and much of the increase of mobility and electrical conductivity. The thermal conductivity decreases from 1.72 W K⁻¹ m⁻¹ to 1.44 W K⁻¹ m⁻¹ with temperature, while that of the (In₂Te₃)_0.08(SnTe)_0.92 alloy increases from 2.29 W K⁻¹ m⁻¹ to 3.50 W K⁻¹ m⁻¹. The thermoelectric figure of merit (ZT) of the sample increases with measurement temperature, and the highest ZT value of 0.28 was obtained at 668 K, being a factor of 4.5 greater than the maximum ZT value for the Al-free (In₂Te₃)_0.08(SnTe)_0.92 alloy at 510 K.