Thin films of topological nodal line semimetals as a candidate for efficient thermoelectric converters

Hosoi, Masashi; Tateishi, Ikuma; Matsuura, Haruaki; Ogata, Masao

doi:10.1103/physrevb.105.085406

Cited by 10 publications

(12 citation statements)

References 51 publications

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“…Similar argument can also be seen in ref. 21 , though phonon thermal current was neglected. Since our method treats phonon thermal conductance as a parameter, thus can be applied to general cases with non-negligible thermal conduction from phonons.…”

Section: Materials Realizationmentioning

confidence: 99%

The best thermoelectrics revisited in the quantum limit

Ding,

Chen,

et al. 2023

npj Comput Mater

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The classical problem of best thermoelectrics, which was believed originally solved by Mahan and Sofo [Proc. Natl. Acad. Sci. USA 93, 7436 (1996)], is revisited and discussed in the quantum limit. We express the thermoelectric figure of merit (zT) as a functional of electronic transmission probability $${{{\mathcal{T}}}}$$ T by the Landauer–Büttiker formalism, which is able to deal with thermoelectric transport ranging from ballistic to diffusive regimes. We also propose to apply the calculus of variations to search for the optimal $${{{\mathcal{T}}}}$$ T giving the maximal zT. Our study reveals that the optimal transmission probability $${{{\mathcal{T}}}}$$ T is a boxcar function instead of a delta function proposed by Mahan and Sofo, leading to zT exceeding the well-known Mahan–Sofo limit. Furthermore, we suggest realizing the optimal $${{{\mathcal{T}}}}$$ T in topological material systems. Our work defines the theoretical upper limit for quantum thermoelectrics, which is of fundamental significance to the future development of thermoelectrics.

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Section: Materials Realizationmentioning

confidence: 99%

The best thermoelectrics revisited in the quantum limit

Ding,

Chen,

et al. 2023

npj Comput Mater

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“…[24] In the past decade, connecting thermoelectric transport and topological matter states to enhance zT has opened a new direction for the science and technology of thermoelectrics. [25][26][27][28][29][30][31][32][33][34][35][36] Topological insulator (TI) [37][38][39][40] is an earlier discovered topological state characterized by an insulating bulk gap and gapless edge states. Many materials constructed by heavy atoms have been predicted as TIs with narrow bulk gaps and gapless edge states.…”

Section: Introductionmentioning

confidence: 99%

New Recipe for Enhancing the Thermoelectric Performance in Topological Materials Carrying Single‐Pair Weyl Points Fermions and Phonons

Ding,

Wang,

et al. 2024

Adv Elect Materials

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The emergence of various topological semimetal states presents a novel opportunity for enhancing the efficiency of thermoelectric transport. This study introduces a recipe to improve the thermoelectric (TE) performance in topological materials containing single‐pair Weyl points (SP WPs) fermions and phonons. The recipe focuses on two key factors contributing to the enhancement of TE performance: the increase in the density of states to achieve a high power factor, and the introduction of additional phonon scattering to reduce the lattice thermal conductivity. The proposed recipe is confirmed in a half‐metallic SP WPs material BaNiIO6 through first‐principles methods. An enhanced density of states arises near the energy of the SP WPs in BaNiIO6, leading to a peak power factor connected to the complex Fermi surface due to the degeneracy of Weyl pockets in energy. Furthermore, it is shown that the SP WPs phonons in BaNiIO6 possess a high scattering rate and can likely contribute to the low lattice thermal conductivity, especially when two crossing points in SP WPs do not degenerate in frequency. The new recipe can be used for discovering high‐performance thermoelectric materials in the future by utilizing the transport advantages of degenerate‐in‐energy SP WPs fermions and non‐degenerate‐in‐frequency SP WPs phonons.

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“…Researchers have delved into various aspects of Mg 3 Bi 2−x Sb x over the past few years. These investigations have covered various areas, including band topology [15][16][17][18], phonon dynamics [19][20][21][22][23], and the topological thermoelectric properties of nodal-line semimetals [22][23][24][25][26][27]. Notable contributions, such as the work of Kanno [28], have shed light on specific characteristics of Mg 3 Bi 2−x Sb x .…”

Section: Introductionmentioning

confidence: 99%

Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2−xSbx in DFT Calculations

Peng,

Ma,

Yang

et al. 2023

Materials

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As a promising room-temperature thermoelectric material, the elastic properties of Mg3Bi2−xSbx (0 ≤ x ≤ 2), in which the role of van der Waals interactions is still elusive, were herein investigated. We assessed the effects of two typical van der Waals corrections on the elasticity of Mg3Bi2−xSbx nanocomposites using first-principles calculations within the frame of density functional theory. The two van der Waals correction methods, PBE-D3 and vdW-DFq, were examined and compared to PBE functionals without van der Waals correction. Interestingly, our findings reveal that the lattice constant of the system shrinks by approximately 1% when the PBE-D3 interaction is included. This leads to significant changes in certain mechanical properties. We conducted a comprehensive assessment of the elastic performance of Mg3Bi2−xSbx, including Young’s modulus, Poisson’s ratio, bulk modulus, etc., for different concentration of Sb in a 40-atom simulation box. The presence or absence of van der Waals corrections does not change the trend of elasticity with respect to the concentration of Sb; instead, it affects the absolute values. Our investigation not only clarifies the influence of van der Waals correction methods on the elasticity of Mg3Bi2−xSbx, but could also help inform the material design of room-temperature thermoelectric devices, as well as the development of vdW corrections in DFT calculations.

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Thin films of topological nodal line semimetals as a candidate for efficient thermoelectric converters

Cited by 10 publications

References 51 publications

The best thermoelectrics revisited in the quantum limit

The best thermoelectrics revisited in the quantum limit

New Recipe for Enhancing the Thermoelectric Performance in Topological Materials Carrying Single‐Pair Weyl Points Fermions and Phonons

Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2−xSbx in DFT Calculations

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