Influence of structural defects on the thermal conductivity of polycrystalline and single-crystal PbTe

Bagieva, G. Z.; Murtuzov, G. M.; Abdinova, G. D.; Allakhverdiev, E. A.; Abdinov, D. Sh.

doi:10.1134/s0020168512070023

Cited by 12 publications

(7 citation statements)

References 4 publications

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“…This is probably related with more dispersive phonon dispersion in the high optical phonon modes of CsGeI 3 than for CsPbI 3 , as shown in Figure . Note that including quartic or higher-order anharmonicity may further reduce the lattice thermal conductivity. , The increased κ l of CsBI 3 at 700 K is still lower compared with those of 1.21 and 0.87 W m –1 K –1 at 700 K for the high ZT chalcogenides PbTe and GeTe, ,, implying that cubic CsBI 3 can give better thermoelectric performance at high temperature.…”

Section: Results and Discussionmentioning

confidence: 96%

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles

Jong¹,

Kim²,

Ri³

et al. 2021

J. Phys. Chem. C

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Searching thermoelectric materials with high performance and low cost is now receiving special attention and great challenges in the field of material design. In this work, we perform first-principles lattice dynamics combined with temperature-induced anharmonic phonon renormalization and connected to the Boltzmann transport equation to predict thermoelectric performance in the cubic inorganic iodide perovskites CsBI3 (B = Pb, Sn, and Ge) at a high temperature of 700 K. Under stabilization of the cubic phase that exhibits strong anharmonic phonon modes at 0 K, our calculations show that at T = 700 K, these perovskites have ultralow lattice thermal conductivities below 0.6 W m–1 K–1 and high thermopower factors over 1.5 mW m–1 K–2, being comparable or superior to those of GeTe. Moreover, we find that cubic CsGeI3 and CsSnI3 have higher thermoelectric figure of merit ZT over 0.95 upon n-type doping, being attributed to the strong lattice anharmonicity and flat-dispersive electronic bands with high degeneracy.

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Section: Results and Discussionmentioning

confidence: 96%

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles

Jong¹,

Kim²,

Ri³

et al. 2021

J. Phys. Chem. C

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“…At room temperature of 300 K, the ultralow thermal conductivities were obtained as 0.10, 0.16 and 0.18 W m −1 K −1 for X = I, Br and Cl, respectively. When compared to 1.7 and 2.5 W m −1 K −1 of GeTe [9] and PbTe [51], these are much smaller in one order of magnitude, implying that CsGeX 3 can have a high value of ZT .…”

Section: Lattice Thermal Conductivitymentioning

confidence: 94%

“…Table 1 lists the calculated values for these quantities and the thermal conductivity at 300 K for CsGeX 3 , with the experimen-tal values of PbSe and PbTe [57,51]. At 300 K, the mobilities were found to be 1677, 1401 and 863 cm 2 V −1 s −1 for X=I, Br and Cl, respectively.…”

Section: Carrier Mobilitymentioning

confidence: 97%

“…3(c), giving an evidence of that κ decreases with Table 1: The calculated effective mass m * , elastic constant C (GPa), deformation potential D (eV), carrier mobility µ (cm 2 V −1 s −1 ) and thermal conductivity κ (W m −1 K −1 ) at 300 K in CsGeX 3 (X = I, Br, Cl). For comparison, the experimental values of the conventional thermoelectrics, PbSe and PbTe [57,51] are also shown. the increment of temperature.…”

Section: Lattice Thermal Conductivitymentioning

confidence: 99%

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Manifestation of the thermoelectric properties in Ge-based halide perovskites

Jong,

Yu,

Kye

et al. 2020

Preprint

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In spite of intensive studies on the chalcogenides as conventional thermoelectrics, it remains a challenge to find a proper material with high electrical but low thermal conductivities. In this work, we introduced a new class of thermoelectrics, Ge-based inorganic halide perovskites CsGeX 3 (X = I, Br, Cl), which were already known as a promising candidate for photovoltaic applications. By performing the lattice-dynamics calculations and solving the Boltzmann transport equation, we revealed that these perovskites have ultralow thermal conductivities below 0.18 W m −1 K −1 while very high carrier mobilities above 860 cm 2 V −1 s −1 , being much superior to the conventional thermoelectrics of chalcogenides. These results highlight the way of searching high-performance and low-cost thermoelectrics based on inorganic halide perovskites.

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“…The omnipresence of these minimal thermal conductivities (κ min ) 31 in all crystalline lattices suggests that as a lattice approaches its T melt , the increasingly strong anharmonic coupling among vibrational modes causes the breakdown of the PG model. Such breakdown might occur at moderate temperatures in relatively soft solids with large thermal expansion [32][33][34] , or in the high temperature phases of solids whose 0K phonon spectra contain imaginary frequencies 35 . In addition, the phonon BTE incorporates the concept of phonon group velocity, which is not properly defined in non-periodic solids such as alloys, glasses or amorphous semiconductors 36 , even at the conditions where all the vibrational modes remain quasi-harmonic 37 .…”

Section: Introductionmentioning

confidence: 99%

Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity

Zeng

Dong

2019

Phys. Rev. B

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We propose a Fokker-Planck equation (FPE) theory to describe stochastic fluctuation and relaxation processes of lattice vibration at a wide range of conditions, including those beyond the phonon gas limit. Using the time-dependent, multiple state-variable probability function of a vibration FPE, we first derive time-correlation functions of lattice heat currents in terms of correlation functions among multiple vibrational modes, and subsequently predict the lattice thermal conductivity based on the Green-Kubo formalism. When the quasi-particle kinetic transport theories are valid, this vibration FPE not only predicts a lattice thermal conductivity that is identical to the one predicted by the phonon Boltzmann transport equation, but also provides additional microscopic details on the multiple-mode correlation functions. More importantly, when the kinetic theories become insufficient due to the breakdown of the phonon gas approximation, this FPE theory remains valid to study the correlation functions among vibrational modes in highly anharmonic lattices with significant mode-mode interactions and/or in disordered lattices with strongly localized modes. At the limit of weak mode-mode interactions, we can adopt quantum perturbation theories to derive the drift/diffusion coefficients based on the lattice anharmonicity data derived from first-principles methods. As temperature elevates to the classical regime, we can perform molecular dynamics simulations to directly compute the drift/diffusion coefficients. Because these coefficients are defined as ensemble averages at the limit of δt → 0, we can implement massive parallel simulation algorithms to take full advantage of the paralleled high-performance computing platforms. A better understanding of the temperature-dependent drift/diffusion coefficients up to melting temperatures will provide new insights on microscopic mechanisms that govern the heat conduction through anharmonic and/or disordered lattices beyond the phonon gas model.

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Influence of structural defects on the thermal conductivity of polycrystalline and single-crystal PbTe

Cited by 12 publications

References 4 publications

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles

Manifestation of the thermoelectric properties in Ge-based halide perovskites

Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity

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Influence of structural defects on the thermal conductivity of polycrystalline and single-crystal PbTe

Cited by 12 publications

References 4 publications

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI3 (B = Pb, Sn, and Ge) from First-Principles

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI3 (B = Pb, Sn, and Ge) from First-Principles

Manifestation of the thermoelectric properties in Ge-based halide perovskites

Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity

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Product

Resources

About

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles

High Thermoelectric Performance in the Cubic Inorganic Cesium Iodide Perovskites CsBI₃ (B = Pb, Sn, and Ge) from First-Principles