The thermal expansion and high temperature transformation of SnS and SnSe

Wiedemeier, H.; Csillag, Frank J.

doi:10.1524/zkri.1979.149.14.17

Cited by 31 publications

(57 citation statements)

References 8 publications

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“…The tensor components not listed in table III obtained from the two approaches are in fair agreement. From the experimentally measured thermal expansion coefficient [24], heat capacity (calculated from experimentally measured phonon DOS, see Fig. 6), volume [23], and bulk modulus (DFT values were used when experimental values were unavailable) at T = 300 K, the thermodynamic generalized Grüneisen tensor computed from Eq.…”

Section: B Negative Thermal Expansionmentioning

confidence: 99%

“…At high temperature, SnSe undergoes a continuous structural phase transition between the low-symmetry Pnma (below T c 805 K) and the higher-symmery Cmcm phases (above T c ). This phase transition has been the subject of a number of early crystallographic and thermomechanical experimental investigations [22][23][24][25][26][27][28][29][30][31]. More recently, the ultra-low lattice thermal conductivity of SnSe has attracted great interest for thermoelectric applications, and has been studied both experimentally and through ab-initio simulations [10,[18][19][20][32][33][34][35][36][37][38][39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

“…1. Importantly, x-ray and neutron diffraction studies showed that, in the Pnma phase, the c axis, parallel to the direction of corrugation of Sn-Se bilayers below T c , exhibits a negative thermal expansion (NTE) coefficient [22][23][24]. The thermodynamic and atomistic origins of this effect in SnSe remain to be established.…”

Section: Introductionmentioning

confidence: 99%

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Phonon anharmonicity and negative thermal expansion in SnSe

et al. 2016

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The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which revealed a strong, inhomogeneous shift and broadening of the spectrum on warming. First-principles simulations were performed to rationalize these measurements, and to explain the previously reported anisotropic thermal expansion, in particular the negative thermal expansion within the Sn-Se bilayers. Accurate treatment of the phonon free energy, in addition to the electronic ground state energy, is essential to reproduce the negative thermal expansion. From the phonon DOS obtained with INS and additional calorimetry measurements, we quantify the harmonic, dilational, and anharmonic components of the phonon entropy, heat capacity, and free energy. The origin of the anharmonic phonon thermodynamics is linked to the electronic structure.

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Section: B Negative Thermal Expansionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phonon anharmonicity and negative thermal expansion in SnSe

et al. 2016

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“…Parenteau and Carlone [11] measured the temperature and pressure dependence of the direct and indirect optical gaps of SnSe up to 4.0 GPa. They found its electronic properties to be three-dimensional in nature, already at ambient pressure, as opposed to the two-dimensional nature suggested by the easy cleavage of SnSe crystals, their lattice dynamics [12] and the interpretation of the chemical bonding in this compound [5]. Agarwal et al [13,14] observed abrupt changes in the electrical resistivity and thermopower near 6 GPa, but their exact origin has remained unclear.…”

Section: Earlier High-pressure Studies Of Snsementioning

confidence: 99%

“…In Fig. 5(a), the a parameter has been scaled by 1/ √ 8, as the orthorhombic lattice parameters would become b = c = a/ √ 8 in a hypothetical NaCl-type structure [5]. At low pressures, SnSe is most compressible along its c-axis, but this direction becomes significantly less compressible at around the critical pressure.…”

Section: Anisotropic Compressibilitymentioning

confidence: 99%

Structural changes in thermoelectric SnSe at high pressures

Loa

Husband

Downie

et al. 2015

J. Phys.: Condens. Matter

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Abstract. The crystal structure of the thermoelectric material tin selenide has been investigated with angle-dispersive synchrotron x-ray powder diffraction under hydrostatic pressure up to 27 GPa. With increasing pressure, a continuous evolution of the crystal structure from the GeS type to the higher-symmetry TlI type was observed, with a critical pressure of 10.5(3) GPa. The orthorhombic high-pressure modification, β -SnSe, is closely related to the pseudo-tetragonal high-temperature modification at ambient pressure. The similarity between the changes of the crystal structure at elevated temperatures and at high pressures suggests the possibility that strained thin films of SnSe may provide a route to overcoming the problem of the limited thermal stability of β-SnSe at high temperatures.

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Figs. 394 - 453

Eisenmann¹,

Schäfer²

1986

Sulfides, Selenides, Tellurides (Part 2)

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The thermal expansion and high temperature transformation of SnS and SnSe

Cited by 31 publications

References 8 publications

Phonon anharmonicity and negative thermal expansion in SnSe

Phonon anharmonicity and negative thermal expansion in SnSe

Structural changes in thermoelectric SnSe at high pressures

Figs. 394 - 453

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