PbTe的高温高压合成

 以高温高压为手段，在4～5GPa压力和700～1 200 K温度条件下，成功地合成出了PbTe。对合成样品进行了X射线测试分析，结果表明，合成的PbTe样品是具有NaCl结构的多晶，而PbTe的取向随着合成压力的升高发生变化。扫描电镜分析结果显示：高压合成的PbTe样品，其晶粒有了明显的取向；电阻率比常压样品低1～2个数量级，并随合成压力的升高而降低；热导率也同时低于常压合成的PbTe样品。以上结果说明，高压合成方法是改善材料性能的重要手段。     

高压烧结对n型PbTe基材料热电性能的影响

 采用高压烧结技术制备了按偏离化学计量比配制的PbTe基热电材料（Pb_0.55Te_0.45），重点研究了烧结压力对材料热电性能的影响。研究结果表明：高压烧结过程能有效降低材料中的晶格缺陷，从而显著改变样品中的载流子浓度及其迁移率。与未经烧结的常压熔融样品相比，高压烧结样品的Seebeck系数得到大幅提高，电导率略有降低，室温热导率降低了50%，所以高压烧结样品的品质因子得到较大提高。当烧结压力为2 GPa时，所得样品在700 K时其品质因子达到0.59，相比未经烧结的常压熔融样品提高了150%。     

高温高压下掺杂N型PbTe的热电性能

 以Sb₂Te₃作为掺杂剂，利用高温高压技术，成功合成出N型PbTe。在常温下对其热电性能的测试结果表明：掺杂微量的Sb₂Te₃后，PbTe的赛贝克系数绝对值和电阻率大幅度下降，热导率随掺杂浓度的增加缓慢升高。掺杂后PbTe的品质因子先大幅度增加，后逐渐降低，最高达到8.7×10^-4 K^-1，它比常压合成的PbTe掺杂PbI₂高一倍以上。结果表明，将高温高压方法与掺杂相结合，能有效地改善PbTe的热电性能。     

高压下钨的相对电阻随压力的变化

 利用DAC装置及自己建立的实验方法，测量了过渡金属钨在高压（0.8~30.8 GPa）下相对电阻随压力的变化规律。在10 GPa以下的压力范围内，所测得的结果与Bridgman给出的结果符合较好。在10~30.8 GPa的压力范围内，钨的相对电阻随压力呈平滑下降的趋势。压力超过10 GPa的数据，还未见报道。     

碳化硅-金刚石超硬复合材料的弹性性质

在六面顶压机装置上,采用完全静水压声速测量技术,同时测量了碳化硅-金刚石复合材料在0~4.3GPa压力范围内的纵波声速(vp)和横波声速(vs),获得了其弹性模量与压力的关系。研究发现:当压力小于1.4GPa时,由于材料内部微孔隙闭合,材料声速随压力的升高而增大;随着压力的继续增加,微孔隙闭合完毕,声速趋于稳定值。常压下,碳化硅-金刚石复合材料的剪切模量高于体积模量;而高压下微孔隙对纵波声速的影响明显大于横波声速,导致体积模量在约1.4GPa时超过剪切模量。在1.4~4.3GPa压力下,碳化硅-金刚石复合材料的体积模量和剪切模量分别约为360和350GPa。     

铝纳米晶的正电子湮没研究

采用自悬浮定向流-真空热压法,在不同压强下制得铝纳米晶材料,并利用X射线衍射(XRD)和正电子湮没寿命谱(PALS)分析手段对铝纳米晶的结构和微观缺陷进行表征.XRD分析表明:所制备的铝纳米晶的晶粒度为48 nm.PALS分析表明:铝纳米晶的微观缺陷主要为类空位以及空位团,而微孔洞很少;短寿命τ1,中间寿命τ2以及其对应的强度I1,I2随压强变化而呈现阶段性变化;压制压强(P)低于0.39 GPa时制得的纳米晶空位团随压强的增加而逐渐转变为类空位;0.39 GPa P 0.72 GPa时,各类缺陷发生消除;P 0.72 GPa时,各类缺陷进一步发生消除.随压强的提高,铝纳米晶的密度增加,其显微硬度也明显增高.     

p型PbTe的高压制备及热电性能研究

PbTe是目前唯一商业化应用的温差发电用中温区热电材料。大量研究表明,高压方法能够合成热电材料并有效调制其电声输运性能。目前针对PbTe的高压研究均为n型材料,而热电材料的应用还需要热膨胀系数相近的p型材料。因此,利用高压合成技术快速制备了Te过量的PbTe热电材料,并对其室温下的热电输运性质进行了测试和分析。结果表明,当Te过量6%时,PbTe为空穴导电,属于p型半导体;通过改变Te的含量,能够优化PbTe的电声输运性能,提高其功率因子且降低热导率。高压合成p型PbTe1.12的最大热电优值达到0.21,比相同方法制备的标准化学计量比的PbTe提高了50%。研究结果表明,高压方法结合化学计量比调整能够制备出高热电性能的p型PbTe热电材料。     

高压下β-FeOOH纳米固体结构转变的研究

 以化学水解法合成的β-FeOOH纳米微粉（平均粒径在12 nm左右）为原料，分别在0.0~4.5 GPa和200~350 ℃的压力和温度范围进行冷压和热压处理。实验结果表明，冷压对β-FeOOH纳米固体的结构没有明显影响，但却使它的热致相变（从β-FeOOH相到α-Fe₂O₃相）温度从常压下的203.8 ℃提高到4.5 GPa压力下的274 ℃，接近常规体相材料的相变温度。而在一定的热压条件处理下，首次发现了从β-FeOOH相到α-FeOOH相的结构转变，并在4.5 GPa、200 ℃的热压条件下得到了转变过程中的一个新的亚稳相。从压力和温度对纳米微粒的作用角度，对上述实验结果进行了讨论。     

高温高压下β相硼的电导率测量

 硼在高压下具有复杂的结构和多样的物理性质,对其结构和性质的深入研究具有很重要的意义,一直引起理论和实验研究领域的关注。高压下进行电学性质测量是获得物质物理性质的有效手段,利用集成在金刚石对顶砧上的微电路,在高压下和两个不同温度范围内对β相硼进行了电导率测量,分析了导电机制随压力的变化规律。在0～28.1 GPa范围内,β相硼的电导率随着压力的增大是逐渐增大的,卸压后样品的电导率不能回到最初的状态,是一个不可逆的变化过程;由室温到423 K的范围内,β硼的电导率随着温度的不断增加有明显的上升趋势,并且随着压力的升高,电导率变化逐渐加快。此外,对样品在14.5 GPa和18.6 GPa压力下,用溅射到金刚石对顶砧上的氧化铝薄膜做绝热层,对样品进行了激光加热实验,最高温度达到2 224 K,电导率随着温度的上升而增大,结果显示,β相硼的电学特征仍然属于半导体的特征范围内。     

超镁铁质岩、榴辉岩和辉长岩中主要矿物的高压电阻率研究

 为了研究3~20 GPa压力范围内地幔物质的电阻率随压力变化的情况，选择了辉长岩、榴辉岩和二辉橄榄岩中的主要矿物：单斜辉石、拉长石、绿辉石、石榴石和顽辉石作研究对象，在DAC装置中测定其在不同压力下的电阻率。结果表明，在3~8 GPa压力区间，矿物的电阻率随压力增高而明显增大。超过8 GPa，电阻率受压力的影响减小，而辉石的电阻率随压力增高而不同程度地减小，在14~20 GPa压力范围内，顽辉石的电阻率再次随压力增高而明显增大，对其它矿物的影响不明显。在约400 km深处的地幔中出现的电导率突然上升，恰好发生在辉石电阻率与压力成负相关的压力范围内（12 GPa左右），这是否是一种巧合，将在以后研究。     

High‐pressure Seebeck coefficients and thermoelectric behaviors of Bi and PbTe measured using a Paris‐Edinburgh cell

A new sample cell assembly design for the Paris‐Edinburgh type large‐volume press for simultaneous measurements of X‐ray diffraction, electrical resistance, Seebeck coefficient and relative changes in the thermal conductance at high pressures has been developed. The feasibility of performing in situ measurements of the Seebeck coefficient and thermal measurements is demonstrated by observing well known solid–solid phase transitions of bismuth (Bi) up to 3 GPa and 450 K. A reversible polarity flip has been observed in the Seebeck coefficient across the Bi‐I to Bi‐II phase boundary. Also, successful Seebeck coefficient measurements have been performed for the classical high‐temperature thermoelectric material PbTe under high pressure and temperature conditions. In addition, the relative change in the thermal conductivity was measured and a relative change in ZT, the dimensionless figure of merit, is described. This new capability enables pressure‐induced structural changes to be directly correlated to electrical and thermal properties.     

Calculation of the thermoelectric characteristics of n-and p-type PbTe using a three-band electron spectrum

In this paper we study the thermoelectric properties of n-and p-type PbTe theoretically in a wide temperature interval of 300 to 900 K. A three-band model of the PbTe electron-energy spectrum was used in these calculations for the first time. The full set of the relevant kinetic characteristics is calculated, including the electrical and thermal conductivities, as well as the Seebeck coefficient and the thermoelectric figure-of-merit. The calculated thermoelectric quantities are in good agreement with the available experimental data.     

Dynamical stability,electronic and thermoelectric properties of quaternary ZnFeTiSi Heusler compound

We investigated the dynamical stability, electronic and thermoelectric properties of the ZnFeTiSi Heusler compound by combining the first-principles calculations and semi-classical Boltzmann transport theory. The phonon dispersion indicates the dynamical stability and the calculated formation energy is negative which confirm the stability of ZnFeTiSi in the Heusler structure. The calculated electronic structures show that ZnFeTiSi is a semiconductor with an indirect band gap of about 0.573 eV using GGA and 0.643 eV by mBJ-GGA potentials at equilibrium lattice parameter (5.90 Å). Seebeck coefficient, electrical conductivity and electronic thermal conductivity were calculated to describe the thermoelectric properties of the ZnFeTiSi compound. It is found that it exhibits high Seebeck coefficient and power factor, making it promising for future thermoelectric applications.     

Graphene for Thermoelectric Applications: Prospects and Challenges

Thermoelectric power generators require high-efficiency thermoelectric materials to transform waste heat into usable electrical energy. An efficient thermoelectric material should have high Seebeck coefficient and excellent electrical conductivity as well as low thermal conductivity. Graphene, the first truly 2D nanomaterial, exhibits unique properties which suit it for use in thermoelectric power generators, but its application in thermoelectrics is limited by the high thermal conductivity and low Seebeck coefficient resulting from its gapless spectrum. However, with the possibility of modification of graphene's band structure to enhance Seebeck coefficient and the reduction of its thermal conductivity, it is an exciting prospect for application in thermoelectric power generation. This article examines the electronic, optical, thermal, and thermoelectric properties of graphene systems. The factors that contribute to these material properties in graphene systems like charge carriers scattering mechanisms are discussed. A salient aspect of this article is a synergistic perspective on the reduction of thermal conductivity and improvement of Seebeck coefficient of graphene for a higher thermoelectric energy conversion efficiency. In this regard, the effect of graphene nanostructuring and doping, forming of structural defects, as well as graphene integration into a polymer matrix on its thermal conductivity and Seebeck coefficient is elucidated.     

Fs-pulsed laser deposition of PbTe and PbTe/Ag thermoelectric thin films

For the first time, thermoelectric thin films were fabricated by femtosecond pulsed laser deposition (fs-PLD) that represents a challenging technological solution for this application since it provides a correct film stoichiometry compared to the starting target, capability of native nanostructuring and a high deposition rate. In particular, this paper shows a preliminary work on PbTe and PbTe/Ag thin films deposited at different substrate temperatures by fs-PLD from a microcrystalline PbTe target. Structural, morphological and compositional characterizations of the deposited films were performed to demonstrate the formation of films composed by crystalline nanograins (about 35 nm size) and characterized by a correct stoichiometry. A remarkable deposition rate of 1.5 nm/s was evaluated. The electrical conductivity and the Seebeck coefficient (thermopower) were measured as a function of operating temperature to derive the thermoelectric power factor that was found to be less than a factor 2 with respect to the bulk materials. Finally, a discussion about the influence of compositional and structural properties of the deposited films on the related thermoelectric performances was presented.     

First principle investigation of the electronic and thermoelectric properties of Mg_2C

In this paper, electronic and thermoelectric properties of Mg_2C are investigated by using first principle pseudo potential method based on density functional theory and Boltzmann transport equations. We calculate the lattice parameters,bulk modulus, band gap and thermoelectric properties(Seebeck coefficient, electrical conductivity, and thermal conductivity) of this material at different temperatures and compare them with available experimental and other theoretical data. The calculations show that Mg_2C is indirect band semiconductor with a band gap of 0.75 eV. The negative value of Seebeck coefficient shows that the conduction is due to electrons. The electrical conductivity decreases with temperature and Power factor(PF) increases with temperature. The thermoelectric properties of Mg_2C have been calculated in a temperature range of 100 K–1200 K.     

The under-pressure behaviour of mechanical,electronic and optical properties of calcium titanate and its ground state thermoelectric response

Abstract

In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO₃ perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the optical response of this compound. In addition to ground state physical properties, we also investigate the effects of pressure (0, 30, 60, 90 and 120 GPa) on the electronic structure of CaTiO₃. The application of pressure from 0 to 90 GPa shows that the indirect band gap (Γ-M) of CaTiO₃ increases with increasing pressure and at 120 GPa it spontaneously decreases transforming cubic CaTiO₃ to a direct (Γ-Γ) band gap material. The complex dielectric function and some optical parameters are also investigated under the application of pressures. All the calculated optical properties have been found to exhibit a shift to the higher energies with the increase of applied pressure suggesting potential optoelectronic device applications of CaTiO₃. The thermoelectric properties of CaTiO₃ have been computed at 0 GPa in terms of electrical conductivity, thermal conductivity and Seebeck coefficient.     

Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

We study the effect of pressure on electronic and thermoelectric properties of Mg_2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties(Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg_2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity.The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg_2Si at zero pressure. The maximum value of figure of merit is attained 1.83 × 10~(-3) at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results.