Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals

Toriyama, Michael Y.; Carranco, Adam N.; Snyder, G. Jeffrey; Gorai, Prashun

doi:10.1039/d3mh01013a

Cited by 6 publications

(5 citation statements)

References 111 publications

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“…116 Past recommendations have often advertised the low lattice thermal conductivity stemming from the heavy atomic compositions of TIs, but exotic charge transport phenomena through the bulk can also fuel future TE discovery ventures. With the advent of computational methods to rapidly predict TE properties [117][118][119][120][121] combined with the availability of large-scale TI databases, 122,123 it is an opportune time for exploratory discovery of new TEs within known and predicted TIs. Even entirely new material classes that are yet to be explored by either the TI or TE communities can be investigated by coordinating highthroughput search workflows.…”

Section: Discussionmentioning

confidence: 99%

Topological Insulators for Thermoelectrics: A Perspective from Beneath the Surface

Toriyama,

Snyder

2024

Preprint

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Thermoelectric properties of topological insulators have traditionally been examined in the context of their metallic surface states. However, recent studies have begun to unveil intriguing thermoelectric effects emerging from bulk electronic states, which have largely been overlooked in the past. Charge transport phenomena through the bulk are especially important under typical operating conditions of thermoelectric devices, necessitating a comprehensive review of both surface and bulk transport in topological insulators. Here, we review thermoelectric properties that are uniquely observed in topological insulators, placing special emphasis on unconventional phenomena emerging from bulk states. We demonstrate that unusual thermoelectric effects arising from bulk states, such as band inversion-driven warping, can be discerned in experiments using a rather simple analysis of the weighted mobility. We believe that there is still plenty to uncover within the bulk, yet our current understanding can already inspire new strategies for designing and discovering topological insulators for next-generation thermoelectrics.

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Section: Discussionmentioning

confidence: 99%

Topological Insulators for Thermoelectrics: A Perspective from Beneath the Surface

Toriyama,

Snyder

2024

Preprint

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“…, when the material is a normal insulator) is unsurprisingly reminiscent of a two-band transport model with parabolic valence and conduction bands. 46…”

Section: Transport Model For Band Inversion-induced Warped Bandsmentioning

confidence: 99%

Are topological insulators promising thermoelectrics?

Toriyama,

Snyder

2024

Mater. Horiz.

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“…35 Most of the studies have focused on the semiconducting materials due to the poor σ of insulating materials and the low S of metallic materials. 36 Therefore, it is significant to investigate the TE properties of novel 2D Bi-based semiconducting materials.…”

Section: Introductionmentioning

confidence: 99%

“…The low κ l of the Ir 2 Cl 2 O 2 monolayer along the x -axis is 1.73 W m –1 K –1 , and the maximum ZT value reaches 2.85 . Most of the studies have focused on the semiconducting materials due to the poor σ of insulating materials and the low S of metallic materials . Therefore, it is significant to investigate the TE properties of novel 2D Bi-based semiconducting materials.…”

Section: Introductionmentioning

confidence: 99%

A First-Principles Study of 2D Bi-Based BiOClBr, BiOClI, and BiOBrI Monolayers with Ultralow Lattice Thermal Conductivities for Thermoelectric Application

Li,

Tian

et al. 2024

ACS Appl. Nano Mater.

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Thermoelectric materials are important in waste heat utilization and clean energy development due to environmental and energy issues. In advanced thermoelectric applications, two-dimensional nanomaterials offer substantial advantages due to their exceptional bending stiffness and natural flexibility. The firstprinciples study has been used to predict the electronic structures and thermoelectric transport characteristics of BiOClBr, BiOClI, and BiOBrI monolayers. The results indicate that the three monolayers are semiconductors with an indirect band gap and high stability. The Seebeck coefficient and electrical conductivity are efficiently enhanced by the valence band valley and high carrier mobility. Moreover, a small phonon group velocity, short phonon relaxation time, large Gruneisen parameter, and phonon scattering phase space are responsible for the low lattice thermal conductivities of 1.66 (BiOClBr), 0.98 (BiOClI), and 1.51 W m −1 K −1 (BiOBrI) at 300 K. Under ntype doping, BiOClBr and BiOClI monolayers have optimal ZT values of 2.30 and 4.35 at 300 K and up to 4.78 and 7.83 at 700 K, respectively. For the BiOBrI monolayer with p-type doping, the optimal ZT values are 5.98 at 300 K and 10.01 at 700 K, which outperform some previously published Bi-based thermoelectric materials, suggesting that the three monolayers are promising Bi-based candidate thermoelectric materials.

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Material descriptors for thermoelectric performance of narrow-gap semiconductors and semimetals

Abstract: Thermoelectric (TE) cooling is an environment-friendly alternative to vapor compression cooling. New TE materials with high coefficients of performance are needed to further advance this technology. Narrow-gap semiconductors and semimetals...

Cited by 6 publications

References 111 publications

Topological Insulators for Thermoelectrics: A Perspective from Beneath the Surface

Topological Insulators for Thermoelectrics: A Perspective from Beneath the Surface

Are topological insulators promising thermoelectrics?

A First-Principles Study of 2D Bi-Based BiOClBr, BiOClI, and BiOBrI Monolayers with Ultralow Lattice Thermal Conductivities for Thermoelectric Application

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