High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation

doi:10.1007/s11708-022-0831-y

Front. Energy

2022, Vol. 16

Issue (4) : 581-594 https://doi.org/10.1007/s11708-022-0831-y

RESEARCH ARTICLE

High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation

Lifu YAN¹, Lingling ZHAO¹(

), Guiting YANG², Shichao LIU², Yang LIU², Shangchao LIN³(

)

¹. National Engineering Research Center of Turbo-Generator Vibration, School of Energy and Environment, Southeast University, Nanjing 210096, China
². State Key Laboratory of Space Power-Sources Technology, Shanghai Institute of Space Power-Sources, Shanghai 200245, China
³. Key Laboratory for Power Machinery and Engineering of the Ministry of Education, School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

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Abstract

Solid-state thermoelectric energy conversion devices attract broad research interests because of their great promises in waste heat recycling, space power generation, deep water power generation, and temperature control, but the search for essential thermoelectric materials with high performance still remains a great challenge. As an emerging low cost, solution-processed thermoelectric material, inorganic metal halide perovskites CsPb(I_1–xBr_x)₃ under mechanical deformation is systematically investigated using the first-principle calculations and the Boltzmann transport theory. It is demonstrated that halogen mixing and mechanical deformation are efficient methods to tailor electronic structures and charge transport properties in CsPb(I_1–xBr_x)₃ synergistically. Halogen mixing leads to band splitting and anisotropic charge transport due to symmetry-breaking-induced intrinsic strains. Such band splitting reconstructs the band edge and can decrease the charge carrier effective mass, leading to excellent charge transport properties. Mechanical deformation can further push the orbital energies apart from each other in a more controllable manner, surpassing the impact from intrinsic strains. Both anisotropic charge transport properties andZT values are sensitive to the direction and magnitude of strain, showing a wide range of variation from 20% to 400% (with a ZT value of up to 1.85) compared with unstrained cases. The power generation efficiency of the thermoelectric device can reach as high as approximately 12% using mixed halide perovskites under tailored mechanical deformation when the heat-source is at 500 K and the cold side is maintained at 300 K, surpassing the performance of many existing bulk thermoelectric materials.

Keywords inorganic metal halide perovskites mechanical deformation thermoelectrics first-principle calculations Boltzmann transport theory

Corresponding Author(s): Lingling ZHAO,Shangchao LIN

Online First Date: 19 July 2022 Issue Date: 21 October 2022

Cite this article:

Lifu YAN,Lingling ZHAO,Guiting YANG, et al. High performance solid-state thermoelectric energy conversion via inorganic metal halide perovskites under tailored mechanical deformation[J]. Front. Energy, 2022, 16(4): 581-594.

URL:

https://academic.hep.com.cn/fie/EN/10.1007/s11708-022-0831-y
https://academic.hep.com.cn/fie/EN/Y2022/V16/I4/581

Fig.1 Schematic diagram of perovskite-based thermoelectric materials, devices, and their potential applications.

Fig.2 Tailored electronic structures and electron densities of CsPbI₃ under mechanical deformations.

Fig.3 Tailored electronic properties of CsPbIBr₂ under mechanical deformations.

Fig.4 Surface contours of the mechanical properties of CsPbI₃ and CsPbIBr₂.

Fig.5 Mechanical deformation-tunable band edges, band gaps, and carrier effective masses in CsPbI₃.

Fig.6 Mechanical deformation-tunable band edges, band gaps, and carrier effective masses in CsPbIBr₂.

Fig.7 Transport properties of CsPbI₃ at 300 K under mechanical deformations.

Fig.8 Anisotropic ZT values of CsPbIBr₂ at 300 K under mechanical deformations.

Fig.9 Thermoelectric energy conversion efficiency of inorganic halide perovskites compared with other thermoelectric materials. (Efficiency of CsPbI₃ without strain, and CsPbIBr₂ under 1% extensive strain as a function of the hot-side temperature, compared with other experimental reports of other promising thermoelectric materials, including BiCuSeO (ZT = ~0.45 at 300 K) [71], α-Cu_2+xSe (average ZT = ~0.6 between 300 and 400 K) [72], SnSe (ZT = 0.8 at 300 K) [73], TaFeSb (average ZT = 0.93 between 300 and 973 K) [74], Pb_0.98Na_0.02Te-8%SrTe (average ZT = 1.2 between 300 and 800 K) [75], Fe-doped Bi_0.4Sb_1.6Te₃ (ZT = ~1.4 at 300 K) [67], and Bi_0.5Sb_1.5Te₃ (ZT = 1.72 at 300 K) [68]).

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