Studies on thermoelectric figure of merit of Na-doped p-type polycrystalline SnSe

Chere, Eyob Kebede; Zhang, Qian; Dahal, Keshab; Cao, Feng; Mao, Jun; Ren, Zhifeng

doi:10.1039/c5ta08847j

Cited by 214 publications

(199 citation statements)

References 31 publications

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“…The lattice thermal conductivity values obtained in the present work are in good agreement with recently reported results (Qin et al, 2016;Shafique and Shin, 2017). If we consider the lattice thermal conductivity as a good approach to obtain high efficiency (ZT) in TE materials, we can expect, from our results (Figure 6), that the monolayer SnSe should be one of the best candidate for TE applications as we can see in previously reports for this material (Carrete et al, 2014;Zhao et al, 2014Zhao et al, , 2016Guan et al, 2015;Guo et al, 2015;Hong et al, 2015;Kutorasinski et al, 2015;Sassi et al, 2015;Wang et al, 2015;Chere et al, 2016;Leng et al, 2016;Morales Ferreiro et al, 2016;Popuri et al, 2016;Li et al, 2017).…”

Section: Te Propertiessupporting

confidence: 92%

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

et al. 2017

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A first-principles study using density functional theory and Boltzmann transport theory has been performed to evaluate the thermoelectric (TE) properties of a series of single-layer 2D materials. The compounds studied are SnSe, SnS, GeS, GeSe, SnSe2, and SnS2, all of which belong to the IV-VI chalcogenides family. The first four compounds have orthorhombic crystal structures, and the last two have hexagonal crystal structures. Solving a semi-empirical Boltzmann transport model through the BoltzTraP software, we compute the electrical properties, including Seebeck coefficient, electrical conductivity, power factor, and the electronic thermal conductivity, at three doping levels corresponding to 300 K carrier concentrations of 10 . The spin orbit coupling effect on these properties is evaluated and is found not to influence the results significantly. First-principles lattice dynamics combined with the iterative solution of phonon Boltzmann transport equations are used to compute the lattice thermal conductivity of these materials. It is found that these materials have narrow band gaps in the range of 0.75-1.58 eV. Based on the highest values of figure-of-merit ZT of all the materials studied, we notice that the best TE material at the temperature range studied here (300-800 K) is SnSe.

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Section: Te Propertiessupporting

confidence: 92%

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

et al. 2017

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“…[2][3][4] Therefore, chemical doping has been used to tune the carrier concentration and improve the thermoelectric performance of SnSe. Ag, 21,22 Na, [23][24][25] and K 26 have been used to increase hole concentration, and I 27 and BiCl 3 28 have been used as n-type dopants. Significant enhancement in ZT values below the phase transition was observed in doped SCs.…”

Section: Introductionmentioning

confidence: 99%

“…12,13 However, the doped polycrystalline samples still show ZT values that are less than 1.1, which is the highest reported value of undoped polycrystalline samples, although the carrier concentration has been optimized to 410 19 cm − 3 . [19][20][21][22][23][24][25][26][27][28][29][30] The deep understanding of electrical and thermal transport properties and exquisite control of the crystallite orientation in the samples are essential to achieve high thermoelectric performance in polycrystalline SnSe.…”

Section: Introductionmentioning

confidence: 99%

Texturing degree boosts thermoelectric performance of silver-doped polycrystalline SnSe

Wang

Liu

et al. 2017

NPG Asia Mater

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Tin selenite (SnSe) has attracted significant attention due to its record thermoelectric figure of merit (ZT = 2.6 at 923 K) of its single crystal. However, the polycrystalline SnSe processes considerably less ZTs (⩽1.1). In this study, we investigate the thermoelectric properties of Ag-doped polycrystalline SnSe, which was synthesized via zone melting and hot pressing. By comparing our results and previous reports of Ag-doped single crystals and polycrystals, we determine that the high texturing degree is essential for achieving good thermoelectric performance in polycrystalline SnSe. The zone-melted Sn 0.99 Ag 0.02 Se shows better thermoelectric performance than the Ag-doped SnSe single crystal in the entire temperature range, exhibiting a peak ZT of 1.3 at 793 K.

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“…23,24 Even in polycrystalline SnSe, the highest zT value of doped SnSe was ~1.0. [25][26][27][28][29] Possible reasons for the unreproducible thermal conductivity data were discussed in both in detail and were related to surface oxidation, low density, large number of intrinsic defects, etc. 23,24 Based on our results, the lowest ideal strength was found along the (100) plane, which could lead to formation of cracks and hence lower the density, which may partially account for the (controversial) ultralow thermal conductivity of SnSe crystals.…”

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confidence: 99%

Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe

Aydemir

Wood

et al. 2017

Chem. Mater.

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Abstract:The widespread use of thermoelectric conversion technology requires thermoelectric materials of high thermoelectric efficiency and high fracture strength. Single crystal SnSe shows an extremely high zT value in the moderate temperature range, but its mechanical properties have rarely been studied so far. Here we use density functional theory to determine the ideal strength and deformation mechanism of perfect SnSe single crystals for shear deformations. The lowest ideal strength of SnSe is found to be 0.59 GPa under the (100)/<001> shear load, which agrees with experimental evidence that single crystals cleave along the (100) slip plane. The van der Waals-like Se−Sn bond, which couples the different Se-Sn layered substructures, is much softer than the covalent Se−Sn bond which constructs the Se-Sn layered substructure. This creates pathways of easy slip between Se-Sn layered substructures, which can release shear stress and lead to structural failure. Meanwhile, the layered substructures themselves can resist shearing within the (100)/<001> slip system. These results provide a plausible atomic explanation to understand the intrinsic mechanics of SnSe.

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Studies on thermoelectric figure of merit of Na-doped p-type polycrystalline SnSe

Abstract: Na doping improved both the peak and average ZT of p-type polycrystalline SnSe.

Cited by 214 publications

References 31 publications

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

Texturing degree boosts thermoelectric performance of silver-doped polycrystalline SnSe

Ideal Strength and Deformation Mechanism in High-Efficiency Thermoelectric SnSe

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