Thermoelectric properties of SnSe compound

Guan, Xinhong; Lu, Pengfei; Wu, Liyuan; Han, Lihong; Liu, Gang; Song, Yuxin; Wang, Shumin

doi:10.1016/j.jallcom.2015.04.073

Cited by 59 publications

(38 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%

“…Since SOC has been reported to have the possibility of influencing the electronic transport in TEs (Guan et al, 2015;Guo and Wang, 2017), we computed the electronic structures for GeS, GeSe, SnS, SnSe, SnS2, and SnSe2 without and with SOC. The band structures are shown in Figure 3.…”

Section: Results and Discussion Band Structuresmentioning

confidence: 99%

“…These include SnSe, GeSe, SnS, GeS, SnS2, and SnS2. We evaluate the importance of the spin orbit coupling (SOC) due its potential relevance in the electronic transport in TEs (Guan et al, 2015;Guo and Wang, 2017). To compute TE properties, we solve the semi-empirical Boltzmann transport model, through the BoltzTraP software (Madsen and Singh, 2006), and for thermal properties, we used first-principles lattice dynamics combined with the iterative solution of phonon Boltzmann transport equations (BTEs) using the ShengBTE software (Li et al, 2014b This paper is organized as follows: Section "Computational Details" includes a description of the computational details with emphasis in simulation processes used for different types of calculations.…”

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confidence: 99%

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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%

Section: Results and Discussion Band Structuresmentioning

confidence: 99%

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confidence: 99%

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

et al. 2017

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“…The excellent agreement between experiment and theory in Fig. 4 was not present in previous publications [11,53,54]. We relate this level of agreement to both the variation of the carrier concentration and a correct representation of the phase transition.…”

Section: -2supporting

confidence: 75%

Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles

et al. 2016

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The interest in improving the thermoelectric response of bulk materials has received a boost after it has been recognized that layered materials, in particular SnSe, show a very large thermoelectric figure of merit. This result has received great attention while it is now possible to conceive other similar materials or experimental methods to improve this value. Before we can now think of engineering this material it is important we understand the basic mechanism that explains this unusual behavior, where very low thermal conductivity and a high thermopower result from a delicate balance between the crystal and electronic structure. In this Letter, we present a complete temperature evolution of the Seebeck coefficient as the material undergoes a soft crystal transformation and its consequences on other properties within SnSe by means of first-principles calculations. Our results are able to explain the full range of considered experimental temperatures. DOI: 10.1103/PhysRevLett.117.276601 Thermoelectric (TE) materials and the thermoelectric effect are an interesting alternative energy source, harvesting waste heat from power production and other thermal engines. Despite their vast potential impact, only few materials are used in practice: most thermoelectric materials are highly toxic, expensive, and the devices present too low efficiencies to compete with other forms of power generation in industry. The main concern in this field is to discover or design thermoelectric materials that deal with these issues. The efficiency of a TE material is quantified by the thermoelectric figure of merit zT ¼ S 2 σT=ðκ el þ κ l Þ, which is the ratio of the electrical conductivity (σ), multiplied by the Seebeck coefficient (S) squared and the absolute temperature (T), over the thermal conductivity, which has both ionic (κ l ) and electronic (κ el ) contributions. The recent demonstration of zT ¼ 2.6 in monocrystalline tin selenide [1] or zT ¼ 1.34 in device form [2] has given a new breath to the field of thermoelectrics. By more than doubling the efficiency record for intrinsic bulk systems, SnSe has shown that economically competitive, nontoxic TE devices are within reach. The microscopic mechanism responsible for the performance is, however, not fully established, in particular due to sublimation effects in the high-T phase. Bulk SnSe is a narrowband-gap semiconductor that undergoes a phase transition spanning the temperature range from 600 to 807 K, from a Pnma low-temperature phase as illustrated in Fig. 1 (space group 62) to a Cmcm high-temperature phase (space group 63) [3]. Both are distorted phases of rocksalt Fm3m (the isoelectronic structure of PbTe and SnTe). Exceptional values of zT are obtained for two main reasons: the intrinsically low thermal conductivity (in both phases) and the strong enhancement of the carrier concentration and conductivity in the Cmcm phase. This intricate interplay opens perspectives for many other layered or heterostructure materials, and calls for a profound understanding of the mecha...

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“…1,[5][6][7] In the eld of thermoelectricity, IV-VI compounds with their low lattice thermal conductivities, have been extensively studied theoretically and experimentally. [8][9][10] Especially, silicon and siliconbased tellurides attracts intensive attentions due to the nontoxic and earth-abundant features, and possibility to integrate with the modern semiconductor industry. Single-crystal two-dimensional, layered nanostructures of silicon telluride, Si 2 Te 3 , has been successfully synthesized by Keuleyan et al in 2015. 11 Thereaer, the theoretical study of Si 2 Te 3 in both bulk and monolayer form has been reported in 2016.…”

Section: Introductionmentioning

confidence: 99%

High n-type and p-type thermoelectric performance of two-dimensional SiTe at high temperature

et al. 2018

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From a device perspective, achieving great merits for both n-and p-type thermoelectric systems is particularly desirable. By first-principles calculations, electronic, phonon, and thermoelectric transport properties of 2D SiTe with three different structural phases are investigated, which are quadruple layer (QL), black-phosphorene-like (a-SiTe) and blue-phosphorene-like (b-SiTe), respectively. Of these three structure phases, b-SiTe possesses the best thermoelectric properties. This is because the DOS peak near the valence band results in a high Seebeck coefficient, further leading to a high power factor. We also demonstrate that strong phonon scattering heavily influences the lattice thermal conductivity K l of b-SiTe. With the combination of high power factor and low K l , the ZT max value of b-SiTe reaches 0.95 at T ¼ 1300 K for both n-and p-type doped systems. Therefore, 2D b-SiTe is a promising candidate for future high-temperature solid-state thermoelectric generators with a balanced performance of the nand p-legs.

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Thermoelectric properties of SnSe compound

Cited by 59 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

Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles

High n-type and p-type thermoelectric performance of two-dimensional SiTe at high temperature

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