Origin of low thermal conductivity in SnSe

Xiao, Yu; Chang, Cheng; Pei, Yanling; Wu, Di; Peng, Kunling; Zhou, Xiaoyuan; Gong, Shengkai; He, Jiaqing; Zhang, Yongsheng; Zhang, Zhi; Zhao, Li‐Dong

doi:10.1103/physrevb.94.125203

Cited by 339 publications

(246 citation statements)

References 47 publications

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“…However, our screening criteria are stricter: especially in the lattice thermal conductivity ( <1 W/mK) or strong anharmonicity ( >2). Following our strict criteria, PbTe cannot be screened due to its small Grüneisen parameter ( =1.13) and high thermal conductivity (>1 W/mK) which is in good agreement with the experimentally measured ~2.3 W/mK at 300 K [92] . Similarly, other some previously reported thermoelectric materials [PbS (225) and PbSe (225)] with small Grüneisen parameter ( < 2) are not predicted.…”

Section: Promising Binary Chalcogenide Thermoelectric Materialssupporting

confidence: 87%

Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations

Jia

Feng

Guo

et al. 2020

ACS Appl. Mater. Interfaces

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The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and establish an electrical descriptor ( ) characterized by the carrier effective masses based on the simple rigid band approximation. The descriptor ( ) can be used to reasonably represent the maximum power factor without solving the electron Boltzmann transport equation.Additionally, the Grüneisen parameter ( ), a descriptor of the lattice anharmonicity and lattice thermal conductivity, is efficiently evaluated using the elastic properties, omitting the costly phonon calculations. Applying two descriptors ( and ) to binary chalcogenides, we HT compute 243 semiconductors and screen 50 promising thermoelectric materials. For these theoretically determined compounds, we successfully predict some previously experimentally and theoretically investigated promising thermoelectric materials. Additionally, 9 p-type and 14 n-type previously unreported binary chalcogenides are also predicted as promising thermoelectric materials. Our work provides not only new thermoelectric candidates with perfect crystalline structure for the future investigations, but also reliable descriptors to HT screen high performance thermoelectric materials.

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Section: Promising Binary Chalcogenide Thermoelectric Materialssupporting

confidence: 87%

Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations

Jia

Feng

Guo

et al. 2020

ACS Appl. Mater. Interfaces

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“…This phenomenon also confirms the presence of excess low‐frequency optical phonon density of states which interact with acoustic phonons, resulting in suppressed phonon group velocities and hence ultra‐low κ lat. Further we have derived average sound velocity (ν a ) of BiTe which is approximately 1760 m s −1 using the equation of

Θ_{D} = \frac{h}{k_{B}} {[\frac{3 N}{4 π V}]}^{1 / 3} υ_{a}

, where h is Plank′s constant, k B is the Boltzmann constant, N is number of atoms per unit cell and V is volume of the unit cell . Low sound velocity of BiTe partly explains the low κ lat of BiTe.…”

Section: Resultsmentioning

confidence: 99%

Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n‐Type BiTe

et al. 2020

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A challenge in thermoelectrics is to achieve intrinsically low thermal conductivity in crystalline solids while maintaining a high carrier mobility (μ). Topological quantum materials, such as the topological insulator (TI) or topological crystalline insulator (TCI) can exhibit high μ. Weak topological insulators (WTI) are of interest because of their layered hetero‐structural nature which has a low lattice thermal conductivity (κlat). BiTe, a unique member of the (Bi2)m(Bi2Te3)n homologous series (m:n=1:2), has both the quantum states, TCI and WTI, which is distinct from the conventional strong TI, Bi2Te3 (where m:n=0:1). Herein, we report intrinsically low κlat of 0.47–0.8 W m−1 K−1 in the 300–650 K range in BiTe resulting from low energy optical phonon branches which originate primarily from the localized vibrations of Bi bilayer. It has high μ≈516 cm2 V−1 s−1 and 707 cm2 V−1 s−1 along parallel and perpendicular to the spark plasma sintering (SPS) directions, respectively, at room temperature.

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“…As a result, there have been efforts to search for low thermal conductivity materials through nanostructure engineering, i.e., using thin films, superlattices, nanostructured samples, and disordered crystals . In general, low thermal conductivity in these compounds may arise from material characteristics like strong crystal anharmonicity, complex crystal structure, atomic disorders, large molecular weight, large unit cells or lone pair of electrons, and so on . However, it remains an elusive goal to achieve ultralow thermal conductivity while maintaining some degree of crystallinity.…”

Section: Introductionmentioning

confidence: 99%

A 0D Lead‐Free Hybrid Crystal with Ultralow Thermal Conductivity

Haque

Gandi

Mohanraman

et al. 2019

Adv Funct Materials

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Organic-inorganic hybrid materials are of significant interest owing to their diverse applications ranging from photovoltaics and electronics to catalysis. Control over the organic and inorganic components offers flexibility through tuning their chemical and physical properties. Herein, it is reported that a new organic-inorganic hybrid, [Mn(C 2 H 6 OS) 6 ]I 4 , with linear tetraiodide anions exhibit an ultralow thermal conductivity of 0.15 ± 0.01 W m −1 K −1 at room temperature, which is among the lowest values reported for organicinorganic hybrid materials. Interestingly, the hybrid compound has a unique 0D structure, which extends into 3D supramolecular frameworks through nonclassical hydrogen bonding. Phonon band structure calculations reveal that low group velocities and localization of vibrational energy underlie the observed ultralow thermal conductivity, which could serve as a general principle to design novel thermal management materials.

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Origin of low thermal conductivity in SnSe

Cited by 339 publications

References 47 publications

Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations

Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations

Intrinsically Low Thermal Conductivity and High Carrier Mobility in Dual Topological Quantum Material, n‐Type BiTe

A 0D Lead‐Free Hybrid Crystal with Ultralow Thermal Conductivity

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