Theoretical Understanding of thermoelectric energy conversion efficiency in Lead-Free halide double perovskites showing intrinsic defect tolerance

Yan, Lifu; Zhao, Lingling; Zhao, C.Y.; Lin, Shangchao

doi:10.1016/j.applthermaleng.2022.119024

Cited by 17 publications

(1 citation statement)

References 78 publications

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“…[15] On the one hand, such a unique feature will undermine the effect of defect engineering for thermoelectric materials. [45] Specifically, when calculating the LTC of defective thermoelectric materials, the diffuson channel should be carefully considered, otherwise, the thermoelectric figure of merit (ZT) will be overestimated. On the other hand, it is beneficial for the thermal management of perovskitebased devices as defects won't reduce thermal transport significantly.…”

Section: Diffuson-dominated and Ultra Defect-tolerant Thermal Conduct...mentioning

confidence: 99%

Diffuson‐Dominated and Ultra Defect‐Tolerant Two‐Channel Thermal Transport in Hybrid Halide Perovskites

Cai,

Lin,

Ahmadian‐Yazdi

et al. 2023

Adv Funct Materials

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Organic‐inorganic hybrid halide perovskites show a unique two‐channel thermal transport through propagons and diffusons, largely affecting other energy carriers for opto‐ and thermoelectric applications. Taking CH3NH3PbI3 as a prototype, the impact of iodine vacancy point defects on the two‐channel thermal transport is investigated using theoretical calculations and experimental validations. This work finds that iodine vacancies suppress the thermal transport in the propagon channel significantly, but less in the diffuson channel. This results in a weaker reduction of the total thermal conductivity (TC) than that predicted by the classical Klemens model. The TC reduction in the diffuson channel is mainly attributed to the declined vibrational density of states. Moreover, low‐frequency diffusons transformed from propagons compensate the reduction of TC in the diffuson channel, resulting in a dominant contribution from the diffuson channel to the total TC, which is 55% to 85% for 0% to 6% vacancy concentration. CH3NH3PbI3 also shows ultra‐defect‐tolerant diffusonic thermal transport, ≈1–2 orders of magnitude lower than diamond in the defect sensitivity factor. This work shows both scientific insights into the new two‐channel thermal transport mechanism in complex material systems with disorder, and technological significance on halide perovskites for solar cell, light‐emitting diode, thermoelectric, and memristor applications.

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Section: Diffuson-dominated and Ultra Defect-tolerant Thermal Conduct...mentioning

confidence: 99%

Diffuson‐Dominated and Ultra Defect‐Tolerant Two‐Channel Thermal Transport in Hybrid Halide Perovskites

Cai,

Lin,

Ahmadian‐Yazdi

et al. 2023

Adv Funct Materials

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Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)

Abdullah,

Gupta

2023

Opt Quant Electron

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Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

Boutramine,

Al-Qaisi,

Samah

et al. 2024

Opt Quant Electron

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Theoretical Understanding of thermoelectric energy conversion efficiency in Lead-Free halide double perovskites showing intrinsic defect tolerance

Cited by 17 publications

References 78 publications

Diffuson‐Dominated and Ultra Defect‐Tolerant Two‐Channel Thermal Transport in Hybrid Halide Perovskites

Diffuson‐Dominated and Ultra Defect‐Tolerant Two‐Channel Thermal Transport in Hybrid Halide Perovskites

Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)

Optoelectronic and thermoelectric properties of new lead-free K2NaSbZ6 (Z = Br, I) halide double-perovskites for clean energy applications: a DFT study

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