Conducting grain boundaries enhancing thermoelectric performance in doped Mg2Si

Muthiah, Saravanan; Pulikkotil, J. J.; Srivastava, Avanish Kumar; Kumar, Ashok; Pathak, B. D.; Dhar, Ajay; Budhani, R. C.

doi:10.1063/1.4816802

Cited by 36 publications

(17 citation statements)

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“…Similarly the s in Mg 2 Si increases by several orders of magnitude upon metallic doping, resulting in an enormous increase in ZT by more than an order of magnitude. 31 The enhancement of the power factor of AgGaTe 2 through carrier concentration tuning has also been recently theoretically predicted 46 using density functional theory and Boltzmann transport theory. Several other strategies employed for the enhancement of the power factor leading to enhancement of ZT in PbTe-based systems have been summarized by Rawat et al…”

Section: 23mentioning

confidence: 99%

“…17,21 Nevertheless, this material could be a good potential thermoelectric material due to its ultralow k coupled with a moderate value of a, as the power factor can be tailored favorably by tuning the carrier concentration employing suitable metallic doping. 30,31 There have been several studies demonstrating how the transport phenomenon can be tuned by optimization of carrier concentration for further enhancement of ZT in existing high performance TE materials. [44][45][46] Kurosaki et al 45 observed an enhancement in ZT of AgTlTe by tuning the carrier concentration via Cu doping.…”

Section: 23mentioning

confidence: 99%

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Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

et al. 2014

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We report the synthesis, characterization and evaluation of the thermoelectric properties of Cu 3 SbSe 3 with a view to explore its utility as an useful thermoelectric material due to its intrinsically low thermal conductivity. Cu 3 SbSe 3 was synthesized employing a solid state reaction process followed by spark plasma sintering, and the synthesized material was extensively characterized for its phase, composition and structure, which suggested formation of a single-phase. The measured electrical transport properties of Cu 3 SbSe 3 indicated p-type conduction in this material. The electrical transport behavior agrees well with that predicted theoretically using first-principle density-functional theory calculations, employing generalized gradient approximation. The measured thermal conductivity was found to be 0.26 W m À1 K À1 at 550 K, which is the lowest reported thus far for Cu 3 SbSe 3 and is among the lowest for state-of-the-art thermoelectric materials. Despite its ultralow thermal conductivity coupled with a moderate Seebeck coefficient, the calculated value of its thermoelectric figure-of-merit was found to be exceptionally low (<0.1), which was primarily attributed to its low electrical conductivity. Nevertheless, it is argued that Cu 3 SbSe 3 , due its environmentally-friendly constituent elements, ultralow thermal conductivity and moderate thermopower, could be a potentially useful thermoelectric material as the power factor can be favorably tailored by tuning the carrier concentration using suitable metallic dopants.

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Section: 23mentioning

confidence: 99%

Section: 23mentioning

confidence: 99%

Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

et al. 2014

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“…In the present study, the thermoelectric properties of the title crystal were measured in the temperature range of 303-423 K. A rectangular shaped specimen (1 Â 4 Â 12 mm) was used for the Seebeck coefficient and electrical conductivity measurements. These measurements were carried out using a ZEM-3 apparatus (ULVAC-RIKO, Japan) in a helium inert gas atmosphere (Muthiah et al, 2013). The thermal diffusivity measurement was carried out on a circular disc sample having a diameter of 12.7 mm, using an LFA-1000 (Linseis, Germany) instrument under vacuum (Muthiah et al, 2014).…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Enhancement of thermoelectric figure of merit in Bi₂Se₃crystals through a necking process

et al. 2015

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The growth of good quality bulk single crystals of bismuth selenide by employing a high-temperature vertical Bridgman technique with a specially designed ampoule having a provision for a necking process is reported. Several growth experiments were performed and reproducible results were obtained. The crystal structure and lattice dimensions were confirmed by powder X-ray diffraction (PXRD), the bulk crystalline perfection was assessed using highresolution X-ray diffractometry and the good bulk crystalline perfection with an indication of layered structure was confirmed. Transmission electron microscopy (TEM) was carried out for the grown single crystal and confirmed the layered structure. High-resolution TEM (HRTEM) was also used to further assess the crystalline perfection. The direct measurement of d spacing obtained from HRTEM imaging was found to be in good agreement with the data obtained from PXRD. The thermal behavior was examined by differential scanning calorimetry and a sharp melting was found at 983 K, which revealed the purity of the bismuth selenide. The Seebeck coefficient and electrical and thermal conductivities were measured, and a thermoelectric figure of merit was calculated in order to assess the suitability of the crystal for thermoelectric applications such as refrigeration and portable power generation. Nanoindentation analysis was also performed for the first time.

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“…In recent years, researchers have been using solid solution doping and defect control methods to investigate the modification of Mg 2 Si. The results indicate that the addition of modified elements such as Al, [9,10] Bi, [11] Sb, [3,12] Ga, [13] Sn, [14] and Pb [15] can effectively enhance the carrier concentration of Mg 2 Si. The addition of modified elements such as P [8] and Y [6] can effectively enhance the stability, ductility, and conductivity of Mg 2 Si.…”

Section: Introductionmentioning

confidence: 99%

Investigation on the Stability, Elastic Properties, and Electronic Structure of Mg₂Si Doped with Different Concentrations of Cu: A First‐Principles Calculation

Liu

Ren

et al. 2021

Physica Status Solidi (b)

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Herein, the effects of Cu doping with different concentrations on the stability, elastic properties, and electronic structure of Mg2Si are investigated by first‐principles calculations based on density functional theory. The research results show that Mg2Si and Mg8−xSi4−yCux+y (x, y) = {(0.125, 0), (0, 0.125), (0.25, 0), (0, 0.25), (0.5, 0), (0, 0.5), (1, 0), (0, 1)} are stable in the system. The Cu atoms tend to preoccupy Mg sites in Mg2Si lattices, and the alloying ability is stronger than that of Mg8Si4−yCuy (y = 0.125, 0.25, 0.5, 1). Although all dopants are brittle phases, the doping behavior of Cu atoms improves the elastic and plastic properties of the Mg2Si alloy system. The bonding modes of the crystal are also changed. The SiCu covalent bond formed by Mg8−xSi4Cux (x = 0.125, 0.25, 0.5, 1) further increases the structure stability. Meanwhile, Mg7Si4Cu and Mg8Si3Cu are changed from semiconducting to metallic state by energy band structure analysis. It not only increases the carrier concentration, but also reduces the free electron transition energy, which improves the conductivity of the intrinsic Mg2Si. These investigations will provide some theoretical basis for the application of Mg2Si intermetallic compounds in structural materials and thermoelectric materials.

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Conducting grain boundaries enhancing thermoelectric performance in doped Mg2Si

Abstract: Articles you may be interested inSignificant enhancement of thermoelectric properties and metallization of Al-doped Mg2Si under pressure Enhanced thermoelectric performance of Mg2Si0.4Sn0.6 solid solutions by in nanostructures and minute Bidoping Appl.

Cited by 36 publications

References 32 publications

Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

Enhancement of thermoelectric figure of merit in Bi₂Se₃crystals through a necking process

Investigation on the Stability, Elastic Properties, and Electronic Structure of Mg₂Si Doped with Different Concentrations of Cu: A First‐Principles Calculation

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Conducting grain boundaries enhancing thermoelectric performance in doped Mg2Si

Abstract: Articles you may be interested inSignificant enhancement of thermoelectric properties and metallization of Al-doped Mg2Si under pressure Enhanced thermoelectric performance of Mg2Si0.4Sn0.6 solid solutions by in nanostructures and minute Bidoping Appl.

Cited by 36 publications

References 32 publications

Thermoelectric properties of Cu3SbSe3 with intrinsically ultralow lattice thermal conductivity

Thermoelectric properties of Cu3SbSe3 with intrinsically ultralow lattice thermal conductivity

Enhancement of thermoelectric figure of merit in Bi2Se3crystals through a necking process

Investigation on the Stability, Elastic Properties, and Electronic Structure of Mg2Si Doped with Different Concentrations of Cu: A First‐Principles Calculation

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Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

Thermoelectric properties of Cu₃SbSe₃ with intrinsically ultralow lattice thermal conductivity

Enhancement of thermoelectric figure of merit in Bi₂Se₃crystals through a necking process

Investigation on the Stability, Elastic Properties, and Electronic Structure of Mg₂Si Doped with Different Concentrations of Cu: A First‐Principles Calculation