Se-alloying reducing lattice thermal conductivity of Ge0.95Bi0.05Te

doi:10.1016/j.jmst.2021.08.020

Abstract

Abstract:

High lattice thermal conductivity of intrinsic GeTe limits the wide application of GeTe-based thermoelectrics. Recently, the optimization of GeTe-based thermoelectric materials has been focusing on reducing lattice thermal conductivity via strengthening phonon scattering. In this study, we systematically studied thermoelectric properties of Se-alloyed Ge_0.95Bi_0.05Te via theoretical calculations, structural characterizations, and performance evaluations. Our results indicate that Se-alloying can induce dense point defects with mass/strain-field fluctuations and correspondingly enhance point defect phonon scattering of the Ge_0.95Bi_0.05Te matrix. Se-alloying might also change chemical bonding strength to introduce resonant states in the base frequency of Ge_0.95Bi_0.05Te matrix, which can strengthen Umklapp phonon scattering. Finally, a decreased lattice thermal conductivity from -1.02 W m^-1 K^-1 to -0.65 W m^-1 K^-1 at 723 K is obtained in Ge_0.95Bi_0.05Te_1-_xSe_x pellets with increasing the Se content from 0 to 0.3. A peak figure of merit of -1.6 at 723 K is achieved in Ge_0.95Bi_0.05Te_0.7Se_0.3 pellet, which is -77% higher than that of pristine GeTe. This study extends the understanding on the thermoelectric performance of GeTe.

Key words: Thermoelectric, GeTe, Se-alloying, Lattice thermal conductivity

De-Zhuang Wang, Wei-Di Liu, Xiao-Lei Shi, Han Gao, Hao Wu, Liang-Cao Yin, Yuewen Zhang, Yifeng Wang, Xueping Wu, Qingfeng Liu, Zhi-Gang Chen. Se-alloying reducing lattice thermal conductivity of Ge_0.95Bi_0.05Te[J]. J. Mater. Sci. Technol., 2022, 106: 249-256.

Figures/Tables 5

Fig. 1. Illustration of material fabrication process. (a) Schematic diagram of Se-alloying induced point defects strengthening phonon scattering of Ge0.95Bi0.05Te. (b) (1) Calculated ΓM and ΓS of Ge0.95Bi0.05Te1-xSex, and (2) calculated κl of Ge0.95Bi0.05Te1-xSex at 723 K based on Debye-Callaway model [49].

Fig. 2. (a) XRD patterns of the Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets. (b) Lattice parameter a of the Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets, inset is the enlarged (202) characteristic peak in a). (c) TEM image of the Ge0.95Bi0.05Te0.7Se0.3 lamella prepared by microtome. (d) Enlarged TEM image of the blue-square-circled area in (c). (e) HRTEM image of the white-square-circled area in (d), insets (1) and (2) are the enlarged yellow-square-circled area and the inverse FFT corresponding to the red-square-circled area, respectively. (f) Strain maps of Ge0.95Bi0.05Te0.7Se0.3 pellet of the area same as (e).

Fig. 3. (a) BSE-SEM image of the Ge0.95Bi0.05Te0.7Se0.3 pellet. (b) Corresponding EDS maps in a). (c) EDS analysis of the cross spot in (a). (d) EDS measured Se/Te ratio of all Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets.

Fig. 4. (a) Temperature-dependent σ of Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets. (b) x-dependent n. (c) Temperature-dependent S. (d) x-dependent m*. (e) Schematic diagram of band structure change of Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets with increasing x. (f) Temperature-dependent S2σ for Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets.

Fig. 5. (a) Temperature-dependent κ of Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets, inset shows temperature-dependent κe. (b) Temperature-dependent κl of Ge0.95Bi0.05Te1-xSex (x = 0-0.3) pellets. (c) Schematic diagram of (1) general dopant with an unsuitable bond strength and atomic mass induces point defect (PD) phonon scattering, (2) the dopant with an appropriate bond strength and atomic mass both induces PD phonon scattering and strengthens Umklapp (U) scattering via introducing a localized resonant state into the base frequency [57]. (d) Calculated spectral lattice thermal conductivity (κs) of Ge0.95Bi0.05Te0.7Se0.3 using Debye-Callaway model at 300 K [49]. (e) Temperature-dependent ZT of Ge0.95Bi0.05Te1-xSex (x = 0-0.3) and GeTe pellets [31].

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