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WIREs Comput Mol Sci
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Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications

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Abstract Thermoelectric (TE) materials can be used in the conversion of heat to electricity and vice versa, which can enhance the efficiency of the fuel, in addition to supplying solid alternative energy in several applications in accumulating waste heat and, as a result, help to find new energy sources. Considering the current environment as well as the energy crisis, the TE modules are a need of the future. The present review focuses on the new strategies and approaches to achieve high‐performance TE materials including materials improvement, structures, and geometry improvement and their applications. Controlling the carrier concentration and the band structures of materials is an effective way to optimize the electrical transport properties, while engineered nanostructures and engineering defects can immensely decrease the thermal conductivity and significantly improved the power factor. The present review gives a better understanding of how the theory is affecting the TE field. This article is categorized under: Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Computational Materials Science
The change in ZT values of (a) 2D, that is, quantum well depends on layer thickness (nm), (b) 1D, that is, quantum wire depend on diameter (nm)Source: Reproduced from Refs. 13, 14. Copyright 1993, American Physical Society
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The significant changes in the κl and inserted crystal structure displayed the various types of structural defects such as (a) solid solutions, (b) vacancies, and (c) interstitialsSource: Reproduced from Ref. 33. Copyright 2018, Elsevier
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Recent developments of TE performance with the reducing the dimension of TE materials from 1940 till presentSource: Reproduced from Ref. 7. Copyright 2020, Materials Research Society
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(a) Schematic illustration of the mechanisms of phonon scattering and electronic transport of cold and hot electrons inside the TE materials. (b) The significant variations in the electronic DOS with the reductions of dimensionality of the materials for a) 3D crystalline semiconductor, 2D quantum well, 1D nanowire/nanotube, and 0D quantum dot. The nanostructuring materials enhanced the electronic DOS near the Fermi level that may be useful for enhancing the performance of TE materialsSource: Adopted from Ref. 32
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Schematic illustration of the TE devices in (a) power generation mode (Peltier effect) and (b) active refrigeration mode (Seebeck effect). (c) Representation of the variation of the S, σ, PF (S2σ), κe, and κl as a function of n, for a materialSource: Adopted from Ref. 27
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The variation of ZT at room temperature for (a) MoS2, (b) MoSe2, (c) WS2, and (d) WSe2 for bulk and its monolayer structures. The dotted line and solid line represent the p‐type and n‐type as a function of the reduced Fermi energy nF. Reproduced from Ref. 154. Copyright 2014, American Institute of Physics. (e) The TE ZT values of n‐type Mg3Sb2 of bulk and it monolayer form as a function of temperature and also including the certain defect inside the polycrystalline Mg3Sb2 materials. Reproduced from Ref. 155. Copyright 2019, Elsevier
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Structure and Mechanism > Computational Materials Science
Electronic Structure Theory > Density Functional Theory

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