High-throughput screening of room temperature active Peltier cooling materials in Heusler compounds

Luo, Huifang; Li, Xin; Wang, Yuxiang; Jin, Yeqing; Yao, Mingjia; Yang, Jiong

doi:10.1038/s41524-022-00887-4

Cited by 12 publications

(9 citation statements)

References 43 publications

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“…The first-principles calculations were performed using an in-house-developed HTP calculation environment, , as recently demonstrated for antiperovskites, , Heusler compounds, , MAX phases, and MAB phases . All the calculations were carried out within the DFT framework, as implemented in the Vienna ab initio simulation package. , The interaction between core and valence electrons was explained using the frozen-core projector-augmented wave pseudopotentials.…”

Section: Methodsmentioning

confidence: 99%

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

Shen,

Li,

Zhang

et al. 2023

J. Am. Chem. Soc.

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Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin-film transistors. In comparison to oxide counterparts, chalcogenides have demonstrated higher mobility and p-type dopability, owing to larger orbital overlaps between metal–X covalent chemical bondings and higher-energy valence bands derived by p-orbitals. Despite the potential of chalcogenides, the number of successfully synthesized compounds remains relatively low compared to that of oxides, suggesting the presence of numerous unexplored chalcogenides with fascinating physical characteristics. In this study, we implemented a systematic high-throughput screening process combined with first-principles calculations on ternary chalcogenides using 34 crystal structure prototypes. We generated a computational material database containing over 400,000 compounds by exploiting the ion-substitution approach at different atomic sites with elements in the periodic table. The thermodynamic stabilities of the candidates were validated using the chalcogenides included in the Open Quantum Materials Database. Moreover, we trained a model based on crystal graph convolutional neural networks to predict the thermodynamic stability of novel materials. Furthermore, we theoretically evaluated the electronic structures of the stable candidates using accurate hybrid functionals. A series of in-depth characteristics, including the carrier effective masses, electronic configuration, and photovoltaic conversion efficiency, was also investigated. Our work provides useful guidance for further experimental research in the synthesis and characterization of such chalcogenides as promising candidates, as well as charting the stability and optoelectronic performance of ternary chalcogenides.

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Section: Methodsmentioning

confidence: 99%

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

Shen,

Li,

Zhang

et al. 2023

J. Am. Chem. Soc.

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“… (a) The HTP workflow used for predicting n‐ABO 3 perovskite thermoelectric properties. (b) The relationship between ZT max and carrier concentration n of the screened 46 n‐type compounds at 700 K. (c) The electronic structures, DOS, and wave functions of SrTiO 3 , BiInO 3 , CaSnO 3 , and LaAlO 3 (from top to bottom, left to right) respectively [84] . Reproduced with permission from ref.…”

Section: Applications: Htp Calculations For Transport Propertiesmentioning

confidence: 99%

“…Luo et al. extended the application of HTP calculations for transport properties, [84] aiming at the screening of active Peltier cooling materials, originated from the Peltier effect. As shown in Figure 6a, the current pumps heat out of the hot end to the ambient temperature through the work done by the Peltier effect and the Fourier effect.…”

Section: Applications: Htp Calculations For Transport Propertiesmentioning

confidence: 99%

“…(b) The HTP workflow of screening Heusler compounds in active Peltier cooling application. The rest of panels (c and d) respectively are electronic structures with band structure and DOS, the asymmetry ratio of TD and DOS of GeYbLi 2 , which is an example of the five screened compounds [84] . Reproduced under terms of the CC‐BY license [84] .…”

Section: Applications: Htp Calculations For Transport Propertiesmentioning

confidence: 99%

“…The rest of panels (c and d) respectively are electronic structures with band structure and DOS, the asymmetry ratio of TD and DOS of GeYbLi 2 , which is an example of the five screened compounds [84] . Reproduced under terms of the CC‐BY license [84] . Copyright 2022, The Authors, published by Springer Nature.…”

Section: Applications: Htp Calculations For Transport Propertiesmentioning

confidence: 99%

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The MatHub‐3d first‐principles repository and the applications on thermoelectrics

Liu,

Yao,

Wang

et al. 2024

Materials Genome Engineering Advances

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Following the Materials Genome Initiative project, materials research has embarked a new research paradigm centered around material repositories, significantly accelerating the discovery of novel materials, such as thermoelectrics. Thermoelectric materials, capable of directly converting heat into electricity, are garnering increasing attention in applications like waste heat recovery and refrigeration. To facilitate research in this emerging paradigm, we have established the Materials Hub with Three‐Dimensional Structures (MatHub‐3d) repository, which serves as the foundation for high‐throughput (HTP) calculations, property analysis, and the design of thermoelectric materials. In this review, we summarize recent advancements in thermoelectric materials powered by the MatHub‐3d, specifically HTP calculations of transport properties and material design on key factors. For HTP calculations, we develop the electrical transport package for HTP purpose, and utilize it for materials screening. In some works, we investigate the relationship between transport properties and chemical bonds for particular types of thermoelectric compounds based on HTP results, enhancing the fundamental understanding about interested compounds. In our work associated with material design, we primarily utilize key factors beyond transport properties to further expedite materials screening and speedily identify specific materials for further theoretical/experimental analyses. Finally, we discuss the future developments of the MatHub‐3d and the evolving directions of database‐driven thermoelectric research.

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New Directions for Thermoelectrics: A Roadmap from High‐Throughput Materials Discovery to Advanced Device Manufacturing

Song,

Tanvir,

Bappy

et al. 2024

Small Science

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Thermoelectric materials, which can convert waste heat into electricity or act as solid‐state Peltier coolers, are emerging as key technologies to address global energy shortages and environmental sustainability. However, discovering materials with high thermoelectric conversion efficiency is a complex and slow process. The emerging field of high‐throughput material discovery demonstrates its potential to accelerate the development of new thermoelectric materials combining high efficiency and low cost. The synergistic integration of high‐throughput material processing and characterization techniques with machine learning algorithms can form an efficient closed‐loop process to generate and analyze broad datasets to discover new thermoelectric materials with unprecedented performances. Meanwhile, the recent development of advanced manufacturing methods provides exciting opportunities to realize scalable, low‐cost, and energy‐efficient fabrication of thermoelectric devices. This review provides an overview of recent advances in discovering thermoelectric materials using high‐throughput methods, including processing, characterization, and screening. Advanced manufacturing methods of thermoelectric devices are also introduced to realize the broad impacts of thermoelectric materials in power generation and solid‐state cooling. In the end, this article also discusses the future research prospects and directions.

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High-throughput screening of room temperature active Peltier cooling materials in Heusler compounds

Cited by 12 publications

References 43 publications

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

The MatHub‐3d first‐principles repository and the applications on thermoelectrics

New Directions for Thermoelectrics: A Roadmap from High‐Throughput Materials Discovery to Advanced Device Manufacturing

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