High thermoelectric performance of tellurium doped paracostibite

Chmielowski, Radoslaw; Bhattacharya, Sandip; Xie, Wenjie; Péré, Daniel; Jacob, Stéphane; Stern, Ronald J.; Moriya, K.; Weidenkaff, Anke; Madsen, Georg K. H.; Dennler, Gilles

doi:10.1039/c6tc00410e

Cited by 32 publications

(33 citation statements)

References 32 publications

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“…We think that a small fraction of Se atoms may enter the Sb site, so as to create a slight increase in carrier concentration. Indeed, our previous DFT calculations have indicated that while Te Sb is the substitutional defect having the lower formation energy(0.2 eV at the VBM in Co rich condition), Se Sb is quite probable too(0.6 eV at the VBM in Co rich condition)7. This was confirmed by experimental results showing that Se can be used as a n-dopant, even though it remains less efficient than Te(10 20 cm −3 carriers with 2% Te doping versus 10 19 cm −3 carriers with 2% Se doping, the undoped materials showing a carrier density of 5 × 10 18 cm −3 ).…”

Section: Discussionmentioning

confidence: 97%

“…was about 0.5 at 873 K. Very recently, Chmielowski et al . could show through DFT point defect calculations, that Te substitution on the Sb site should theoretically be a significantly more efficient dopant than Ni substitution on the Co site7. Experiments validated this conclusion: It was indeed observed that a 4% Te doping allowed to reach an unpresented PF of 2700 μW.K −2 .m −1 at 543 K, which was maintained up to 730 K. To the best of our knowledge, this value is the highest reported for a polycrystalline chalcogenide material.…”

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confidence: 98%

“…7). This observation suggested that the sulfur - selenium alloying approach could, in principle, be implemented in order to increase notably its thermoelectric properties.…”

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confidence: 99%

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Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

Chmielowski¹,

Bhattacharya²,

Jacob³

et al. 2017

Sci Rep

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In order to reduce the thermal conductivity of CoSbS, a newly developed thermoelectric semiconductor, we have aimed at intentionally induce atomic disorder in its structure. This endeavor was guided by Density Functional Theory(DFT) calculations which indicated that substituting sulfur with selenium might be easily achievable experimentally because of the low formation energy of this point defect. Thereby, CoSbS1−xSex compounds having 0 ≤ x ≤ 1 have been synthesized by solid state reaction. Besides the expected semiconducting paracostibite phase, we have observed the appearance of a semimetallic costibite phase, never reported experimentally before. This cross-fertilized theoretical and experimental approach allowed us to reduce by 50% the thermal conductivity of paracostibite and therefore reach a maximum zT of 0.62 at 730 K. This makes this entirely new CoSbS1−xSex alloy very attractive for further optimizations and potential usage in thermoelectric applications.

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Section: Discussionmentioning

confidence: 97%

mentioning

confidence: 98%

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Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

Chmielowski¹,

Bhattacharya²,

Jacob³

et al. 2017

Sci Rep

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“…However, the suldes identied for TE-application, e.g. 32 10,32,43,49 In an accompanying work on extrinsic doping of CoSbS, 32 we identify these defects as the Te Sb , Pd Co and Ni Co substitutional defects.…”

Section: Defect Thermochemistrymentioning

confidence: 99%

“…In Fig. 32 Finally a material specic comment on the bandgap of CoSbS. Note that the bandstructure calculations were tested on a very ne k-mesh of 34 Â 33 Â 17 points, however the S vs. T graphs did not change in comparison to that evaluated in the high-throughput procedure.…”

Section: Comments On Bandgapmentioning

confidence: 99%

Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations

Bhattacharya

Chmielowski²,

Dennler³

2016

J. Mater. Chem. A

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Predicting a novel thermoelectric material requires the simultaneous optimization of several different factors. In this work we use two material design strategies to identify a new n-doped ternary sulfide thermoelectric using a high throughput framework. We have investigated a total of 234 ternary sulfides.Out of these, we identify five candidates that are thermodynamically stable and have bandstructures leading to favourable transport properties. We then predict the likelihood of n-doping, based on a high throughput defect analysis that characterizes the stability of the most favorable compensating intrinsic defects. This proved to be a crucial step which filters only one candidate without any stable electron killer defects. We also explore the possibility of improving the thermoelectric properties with thermal expansion, resulting in carrier pocket alignment. We demonstrate that in CoSbS several positive factors are simultaneously effective, i.e. good thermoelectric properties, correct bandgap, no intrinsic doping limit and an alignment of carrier pockets with volume increase.

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Fast and Accurate Performance Prediction and Optimization of Thermoelectric Generators with Deep Neural Networks

Wang

et al. 2021

Adv Materials Technologies

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Predicting the performance of thermoelectric generators (TEGs) is an essential part of designing high‐performance TEGs. However, due to the complexity of the TEG system, the existing methods are either time‐consuming or not precise enough, inconvenient for device optimization. In this paper, the deep learning (DL) method to fast and accurately get the performance of TEG devices is presented. First, the key features of a typical TEG device are captured and the training dataset is prepared based on the extracted features and finite element simulations. Next, a proper deep neural network architecture is acquired and the model is trained to converge at a low loss. Finally, the experimental data is used to validate the generalization ability of the presented model. Besides, the device optimization based on the DL solution is performed and an output power enhancement of up to 182% is achieved for the authors’ sample module. The presented DL solution thus can be well applied in designing or optimizing high‐performance TEGs. Furthermore, the established framework also sheds considerable light on applying the DL approach to solve general engineering problems.

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High thermoelectric performance of tellurium doped paracostibite

Abstract: Paracostibite (CoSbS) has recently been identified as a promising thermoelectric material, yet its full potential remains to be attained. By carrying out an optimization of the experimental parameters, we achieve a power factor as high as 2.7 mW m−1 K−2 at 543 K.

Cited by 32 publications

References 32 publications

Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations

Fast and Accurate Performance Prediction and Optimization of Thermoelectric Generators with Deep Neural Networks

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