2016
DOI: 10.1107/s2052520616003334
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Crystal structure and phase transition of thermoelectric SnSe

Abstract: Tin selenide-based functional materials are extensively studied in the field of optoelectronic, photovoltaic and thermoelectric devices. Specifically, SnSe has been reported to have an ultrahigh thermoelectric figure of merit of 2.6 ± 0.3 in the high-temperature phase. Here we report the evolution of lattice constants, fractional coordinates, site occupancy factors and atomic displacement factors with temperature by means of high-resolution synchrotron powder X-ray diffraction measured from 100 to 855 K. The s… Show more

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Cited by 82 publications
(80 citation statements)
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“…High temperature β-SnSe (~800 K < T < 1134 K) has an orthogonal structure with lattice parameters of a = 4.31 Å, b = 11.71 Å, and c = 4.42 Å and a space group of Cmcm (#63) for [98]. and Se atoms [71].…”
Section: α-Snse and β-Snsementioning
confidence: 99%
“…High temperature β-SnSe (~800 K < T < 1134 K) has an orthogonal structure with lattice parameters of a = 4.31 Å, b = 11.71 Å, and c = 4.42 Å and a space group of Cmcm (#63) for [98]. and Se atoms [71].…”
Section: α-Snse and β-Snsementioning
confidence: 99%
“…To evaluate the influence of Sn vacancies on the thermoelectric performance of SnSe, the main temperature‐dependent properties for Sn 0.998 Se, Sn 0.992 Se, and Sn 0.981 Se along ⊥ direction (perpendicular to sintering pressure) are compared,22,24 including σ, S , S 2 σ, p , μ, κ, κ l , and ZT, respectively. Figure shows the results, in which the green dashed lines stand for theoretical phase transition temperature at ≈800 K 86,236,303–305. Figure 8a shows temperature‐dependent σ.…”
Section: Vacancy Engineeringmentioning
confidence: 99%
“…To evaluate the influence of Sn vacancies on the thermoelectric performance of SnSe, the main temperature-dependent properties for Sn 0.998 Se, Sn 0.992 Se, and Sn 0.981 Se along ⊥ direction (perpendicular to sintering pressure) are compared, [22,24] including σ, S, S 2 σ, p, μ, κ, κ l , and ZT, respectively. Figure 8 shows the results, in which the green dashed lines stand for theoretical phase transition temperature at ≈800 K. [86,236,[303][304][305] Figure 8a shows temperature-dependent σ. Compared with Sn 0.998 Se fabricated through traditional melting routes, Sn 0.981 Se fabricated through solvothermal route has significantly higher σ, derived from extra holes caused by the Sn vacancies, and in turn contributing to higher p. [3,25] Figure 8b shows temperature-dependent S, in which peak S values can be achieved at the bipolar-effect temperature T*.…”
Section: Electrical Transportationmentioning
confidence: 99%
“…Figure 7e shows the plots of κ l as a function of 1000/T for pellets, and all the plots show a linear relationship, indicating that the phonon scattering is dominated by Umklapp phonon scattering. [90,91] Considered that SnSe has ultralow κ l resulted from the strong bonding anharmonicity [38,91] caused by the long-range resonant network of Se p-bonds coupled to active Sn 5s orbitals, [92][93][94][95][96] as well as the observed crystal defects such as the lattice distortions, dislocations, crystal bent, and grain boundaries or interfaces, [24,97] such low κ l values are reasonable. Figure 7f shows the calculated κ l /κ ratio for our pellets, in which κ l contributes 55% of κ in the entire temperature range, indicating that phonon transport is significant for κ.…”
Section: Thermoelectric Performancementioning
confidence: 99%