Strong anharmonic phonon scattering and superior thermoelectric properties of Li2NaBi

Song, Xuhao; Zhao, Yinchang; Ni, Jun; Meng, Sheng; Dai, Zhenhong

doi:10.1016/j.mtphys.2023.100990

Cited by 18 publications

(18 citation statements)

References 35 publications

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“…This can be attributed to the strict constraints imposed by the selection rules on the 3ph scattering phase space. 38 The hardened phonon spectrum reduces the number of 3ph scattering processes that satisfy energy and momentum conservation. However, the influence of selection rules on the 4ph scattering phase space is minimal, resulting in non-negligible 4ph scattering rates, especially in YAgSe 2 , as depicted in Fig.…”

Section: Resultsmentioning

confidence: 99%

High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Song¹,

Zhao²,

Ni³

et al. 2023

J. Mater. Chem. A

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Section: Resultsmentioning

confidence: 99%

High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Song¹,

Zhao²,

Ni³

et al. 2023

J. Mater. Chem. A

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“…Discovery and design of functional quasi two-dimensional (2D) layered materials with extremely low or high lattice thermal conductivity (κ l ) are crucial for thermal energy management applications. , Ultralow κ l materials find potential applications in thermoelectrics, , thermal insulation, , thermal storage, , and thermal barrier coatings, − while high κ l materials find applications in power electronics and solid state lighting. , A plethora of mechanisms ,− including rattling, , strong quartic anharmonicity, , bonding heterogeneity, and various chemical bonding principles were proposed to achieve low κ l . Among them, bonding heterogeneity is an essential mechanism, and it is an intrinsic property of layered materials.…”

Section: Introductionmentioning

confidence: 99%

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Rakesh Roshan,

Yedukondalu,

Rajaboina

et al. 2024

Inorg. Chem.

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Materials with an extreme lattice thermal conductivity (κ l ) are indispensable for thermal energy management applications. Layered materials provide an avenue for designing such functional materials due to their intrinsic bonding heterogeneity. Therefore, a microscopic understanding of the crystal structure, bonding, anharmonic lattice dynamics, and phonon transport properties is critically important for layered materials. Alkaline-earth halofluorides exhibit anisotropy from their layered crystal structure, which is strongly determined by axial bond(s), and it is attributed to the large axial ratio (c/a > 2) for CaBrF, CaIF, and SrIF, in which Br/I acts as a rattler, as evidenced from potential energy curves and phonon density of states. The low axial (c/a) ratio leads to relatively isotropic κ l values in the BaXF (X = Cl, Br, I) series. MXF (M = Ca, Sr, Ba) compounds exhibit highly anisotropic (a large phonon transport anisotropy ratio of 10.95 for CaIF) to isotropic (a small phonon transport anisotropy ratio of 1.49 for BaBrF) κ l values despite their iso-structure. Moreover, ultralow κ l (<1 W/m K) values have been predicted for CaBrF, CaIF, and SrIF in the out-of-plane direction due to weak van der Waals (vdWs) bonding. Overall, this comprehensive study on MXF compounds provides insights into designing low κ l layered materials with a large axial ratio by fine-tuning out-of-plane bonding from ionic to vdWs bonding.

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“…They also investigated the mechanical and anisotropic elastic properties of Cs(Na, K) 2 Bi compounds under hydrostatic pressure [22]. Very recently, Song et al [23] comprehensively investigated the thermal transport and thermoelectric properties of the bi-alkali bismuthide compound NaLi 2 Bi.…”

Section: Introductionmentioning

confidence: 99%

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi

Hosseini

Yalameha

2023

Phys. Scr.

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The bi-alkali pnictogens have attracted significant attention for optoelectronic and photocathodic device applications. However, in most of the compounds belonging to this family, there has been less effort put into investigating the mechanical properties and topological phase transitions (TPT) of the compounds. Here, in the framework of density functional theory, the mechanical properties and topological phase transition of NaLi2Bi under hydrostatic pressures are investigated. Elastic constants and phonon calculations have shown the mechanical and dynamical stability of this compound under hydrostatic tension and compression. The analysis of the elastic constants show that the NaLi2Bi in the equilibrium state is an auxetic material with a negative Poisson’s ratio of -0.285, which changes to a material with a positive Poisson’s ratio under hydrostatic tension. Meanwhile, Poisson’s ratio and Pugh ratio indicate that this compound has brittle behavior and maintains it under hydrostatic pressures. The calculated results of the band structure within the generalized gradient approximation (GGA) (Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ)) show that NaLi2Bi is a nontrivial topological material (trivial topological material). It was found that hydrostatic compression (tension) in the GGA (TB-mBJ) approach leads to a transition from a nontrivial (trivial) to a trivial (nontrivial) topological phase for this compound. Moreover, the calculated Wannier charge centers confirm the TPT. Identifying the mechanisms controlling the auxetic behavior and TPT of this compound offers a valuable feature for designing and developing high-performance nanoscale electromechanical and spintronic devices.

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Strong anharmonic phonon scattering and superior thermoelectric properties of Li2NaBi

Cited by 18 publications

References 35 publications

High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi

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Strong anharmonic phonon scattering and superior thermoelectric properties of Li2NaBi

Cited by 18 publications

References 35 publications

High thermoelectric performance in XAgSe2 (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

High thermoelectric performance in XAgSe2 (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Highly Anisotropic to Isotropic Nature and Ultralow Out-of-Plane Lattice Thermal Conductivity of Layered PbClF-Type Materials

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi2Bi

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High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

High thermoelectric performance in XAgSe₂ (X = Sc, Y) from strong quartic anharmonicity and multi-valley band structure

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi