Hydrostatic Pressure Tuning of Thermal Conductivity for PbTe and PbSe Considering Pressure-Induced Phase Transitions

Abstract

Flexibly modulating thermal conductivity is of great significance to improve the application potential of materials. PbTe and PbSe are promising thermoelectric materials with pressure-induced phase transitions. Herein, the lattice thermal conductivities of PbTe and PbSe are investigated as a function of hydrostatic pressure by first-principles calculations. The thermal conductivities of both PbTe and PbSe in NaCl phase and Pnma phase exhibit complex pressure-dependence, which is mainly ascribed to the nonmonotonic variation of a phonon lifetime. In addition, the thermal transport properties of the Pnma phase behave anisotropically. The thermal conductivity of Pnma-PbTe is reduced below 1.1 W/m·K along the c-axis direction at 7–12 GPa. The mean free path for 50% cumulative thermal conductivity increases from 7 nm for NaCl-PbSe at 0 GPa to 47 nm for the Pnma-PbSe in the a-axis direction at 7 GPa, making it convenient for further thermal conductivity reduction by nanostructuring. The thermal conductivities of Pnma-PbTe in the c-axis direction and Pnma-PbSe in the a-axis direction are extremely low and hypersensitive to the nanostructure, showing important potential in thermoelectric applications. This work provides a comprehensive understanding of phonon behaviors to tune the thermal conductivity of PbTe and PbSe by hydrostatic pressure.

Thermostructural and Elastic Properties of PbTe and Pb0.884Cd0.116Te: A Combined Low-Temperature and High-Pressure X-ray Diffraction Study of Cd-Substitution Effects

“…[29,51,52,[61][62][63], for theoretical data for PbTe, see refs. [8,[45][46][47]53,[64][65][66][67][68][69] and for Pb 1−x Cd x Te, see refs. [66,68] (details are provided in Table 5).…”

“…For experimental studies, the ranges refer to the lower and upper limit of the experiment. References for experimental data: (a) [61], (b) [51], (c) [52], (d) [62], (e) [63], (f) [29], and for theoretical data: (g) [53], (h) [45], (i) [64], (j) [47], (k) [46], (l) [8], (m) [65], (n) [66,68], (o) [67], (p) [69]. (*)-this study refers to thin films; "amb" stands for ambient pressure.…”

Can Pressure be a Good Strategy for Optimizing Thermoelectric Performance of SnPS3${\rm SnPS}_3$?

“…A smart strategy would be to seek materials with low intrinsic lattice thermal conductivity and high power factor. To emphasize the influence of pressure on electronic, structural, vibrational, and thermoelectric properties, [18][19][20] we single out recent studies that consistently emanated that external pressure can spark the properties of materials. The electronic structure calculations reveal a transition from insulator to metal under high pressure.…”

In Situ Investigation of the Phase Transition at the Surface of Thermoelectric PbTe with van der Waals Control

“…However, many thermoelectric materials such as PbTe, SnTe, and PbSe have different phases, and because the different phases show different structures, the thermoelectric properties of the materials are affected directly [ 8 – 10 ].…”