Condensed point defects enhance thermoelectric performance of rare-earth Lu-doped GeTe

Lyu, Wanyu; Liu, Wei‐Di; Li, Meng; Shi, Xiaolei; Hong, Min; Cao, Tianyi; Guo, Kai; Luo, Jun; Zou, Jin; Chen, Huajun

doi:10.1016/j.jmst.2023.01.004

Cited by 21 publications

(3 citation statements)

References 30 publications

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“…With the growing demand for energy, it becomes imperative to efficiently manage heat dissipation across all systems [55,56]. Thermoelectricity, an inherent property of specific materials, allows the conversion of temperature gradients into electrical energy and vice versa.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications

Afridi,

Nipa,

Abdur Rashid

2024

Phys. Scr.

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Double perovskite optoelectronic devices are gaining popularity due to their advantageous features, such as an efficient and easy-to-manage crystalline structure. In this study, we looked into the optoelectronic, mechanical, and thermoelectric attributes of Cs2MScCl6 (with M being Na or K) using density functional theory. The obtained results show that both compounds can exist stably in cubic double perovskite structure, space group Fm-3m. The electronic band structures of Cs2NaScCl6 and Cs2KScCl6 demonstrate a direct semiconducting band gap of 3.829 eV and 3.996 eV, respectively. As the pressure rises up to 200 GPa, Cs2KScCl6 reveals extraordinary tunability along with an indirect band gap of 2.000 eV. Moreover, optical analysis -- comprising dielectric constant calculations, absorption coefficient measurements, refractive indices checks, reflectivity assessments, energy loss estimations, and electrical conductivity appraisals -- shows promising results too. Specifically, the absorption coefficient and conductivity predominantly fall within the ultraviolet range under normal atmospheric pressure. The thermoelectric characteristics suggest a noteworthy Seebeck coefficient, low thermal conductance and good figure of merit implying it could be used in the domain of sustainable energy.

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Section: Thermoelectric Propertiesmentioning

confidence: 99%

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications

Afridi,

Nipa,

Abdur Rashid

2024

Phys. Scr.

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“…To achieve high thermoelectric performance, ongoing efforts in thermoelectric research are focused on improving the power factor S 2 s and reducing the lattice thermal conductivity via molecular design, phononic and electronic transport decoupling, and producing hybrid composites incorporating highly thermoelectric particles. [3][4][5][6] Generally, it is difficult to significantly improve the thermoelectric performance of bulk materials as their three main parameters (S, s, and k) are mutually binding. In the case of two-dimensional (2D) materials, however, their strong quantum confinement effect 7 has great potential to break those complex relationships.…”

Section: Introductionmentioning

confidence: 99%

Super-high carrier mobilities and excellent thermoelectric performances of Tri–Tri group-VA monolayers

Lin,

Zhang,

Zhang

2023

Phys. Chem. Chem. Phys.

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“…However, α, σ, and κ e are interdependent, leading to difficulties in optimizing the ZT value. The main strategies for improving the TE properties include: (i) modulating the electronic structure to increase the power factor (PF = α 2 σ) [7,8], such as resonant-state doping, band convergence, carrier-energy filtering and quantum confinement and (ii) manipulating the lattice dynamics to achieve low thermal conductivity by introducing hierarchical nano-/mesoarchitectures, such as point defects, stacking defects, and nanoprecipitates [9][10][11][12][13][14]. Even so, improving the ZT value remains a universal challenge in the TE field.…”

Section: Introductionmentioning

confidence: 99%

High-Performance Sb-Doped GeTe Thermoelectric Thin Film and Device

et al. 2023

Acta Metall. Sin. (Engl. Lett.)

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GeTe-based materials have attracted significant attention as high-efficiency thermoelectric materials for mid-temperature applications. However, GeTe thin-film materials with thermoelectric performances comparable to that of their bulk counterparts have not yet been reported, because of their unsatisfactory electrical and thermal properties caused by their poor crystal quality and high carrier concentration. Herein, a series of Sb-doped GeTe films and devices with remarkable thermoelectric performances are presented. These films are prepared through magnetron sputtering deposition at 553 K and exhibit a unique microstructure that consists of coarse-and fine-sized grains with high crystallization quality. The fine grains enhance the scattering associated with phonon transport and the coarse grains provide electron transport channels, which can suppress the thermal conductivity without obviously sacrificing the electrical conductivity. Moreover, Sb doping can effectively optimize the carrier concentration and increase the carrier effective mass, while introducing point defects and stacking faults to further scatter the phonon transport and decrease the thermal conductivity. Consequently, a peak power factor of 22.37 μW cm −1 K −2 is obtained at 703 K and a maximum thermoelectric figure of merit of 1.53 is achieved at 673 K, which are substantially larger than the values reported in the existing literature. A flexible thermoelectric generator is designed and fabricated using Sb-doped GeTe films deposited on polyimide and achieves a maximum output power density of 2.22 × 10 3 W m −2 for a temperature difference of 300 K.

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Condensed point defects enhance thermoelectric performance of rare-earth Lu-doped GeTe

Cited by 21 publications

References 30 publications

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications

Super-high carrier mobilities and excellent thermoelectric performances of Tri–Tri group-VA monolayers

High-Performance Sb-Doped GeTe Thermoelectric Thin Film and Device

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Condensed point defects enhance thermoelectric performance of rare-earth Lu-doped GeTe

Cited by 21 publications

References 30 publications

First-principle investigation of lead-free double perovskites Cs2MScCl6 (M = Na, K) for optoelectronic and thermoelectric applications

First-principle investigation of lead-free double perovskites Cs2MScCl6 (M = Na, K) for optoelectronic and thermoelectric applications

Super-high carrier mobilities and excellent thermoelectric performances of Tri–Tri group-VA monolayers

High-Performance Sb-Doped GeTe Thermoelectric Thin Film and Device

Contact Info

Product

Resources

About

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications

First-principle investigation of lead-free double perovskites Cs₂MScCl₆ (M = Na, K) for optoelectronic and thermoelectric applications