Ultralow cross-plane lattice thermal conductivity caused by Bi–O/Bi–O interfaces in natural superlattice-like single crystals

AbstractGraphene based van der Waals heterostructures (vdWHs) have gained substantial interest recently due to their unique electrical and optical characteristics as well as unprecedented opportunities to explore new physics and revolutionary design of nanodevices. However, the heat conduction performance of these vdWHs holds a crucial role in deciding their functional efficiency. In-plane and out-of-plane thermal conduction phenomena in graphene/2D-SiC vdWHs were studied using reverse non-equilibrium molecular dynamics simulations and the transient pump-probe technique, respectively. At room temperature, we determined an in-plane thermal conductivity of ~ 1452 W/m-K for an infinite length graphene/2D-SiC vdWH, which is superior to any graphene based vdWHs reported yet. The out-of-plane thermal resistance of graphene → 2D-SiC and 2D-SiC → graphene was estimated to be 2.71 × 10−7 km2/W and 2.65 × 10−7 km2/W, respectively, implying the absence of the thermal rectification effect in the heterobilayer. The phonon-mediated both in-plane and out-of-plane heat transfer is clarified for this prospective heterobilayer. This study furthermore explored the impact of various interatomic potentials on the thermal conductivity of the heterobilayer. These findings are useful in explaining the heat conduction at the interfaces in graphene/2D-SiC vdWH and may provide a guideline for efficient design and regulation of their thermal characteristics.

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Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

Nature Communications ◽

10.1038/s41467-020-19044-w ◽

2020 ◽

Vol 11 (1) ◽

Author(s):

Ji Qi ◽

Baojuan Dong ◽

Zhe Zhang ◽

Zhao Zhang ◽

Yanna Chen ◽

...

Keyword(s):

Thermal Conductivity ◽

Single Crystals ◽

Layered Structure ◽

First Principles ◽

Sound Speed ◽

Lattice Dynamics ◽

Room Temperature ◽

Lattice Thermal Conductivity ◽

Atomic Structures ◽

Order Of Magnitude

Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

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Phonon scattering due to van der Waals forces in the lattice thermal conductivity of Bi2Te3 thin films

Journal of Applied Physics ◽

10.1063/1.4905294 ◽

2015 ◽

Vol 117 (1) ◽

pp. 015103 ◽

Cited By ~ 18

Author(s):

Kyeong Hyun Park ◽

Mohamed Mohamed ◽

Zlatan Aksamija ◽

Umberto Ravaioli

Keyword(s):

Thin Films ◽

Thermal Conductivity ◽

Lattice Thermal Conductivity ◽

Phonon Scattering ◽

Van Der Waals ◽

Van Der Waals Forces

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Lattice Thermal Conductivity of Germanium-Silicon Alloy Single Crystals at Low Temperatures

Physical Review ◽

10.1103/physrev.122.450 ◽

1961 ◽

Vol 122 (2) ◽

pp. 450-458 ◽

Cited By ~ 60

Author(s):

Arnold M. Toxen

Keyword(s):

Thermal Conductivity ◽

Single Crystals ◽

Low Temperatures ◽

Lattice Thermal Conductivity ◽

Silicon Alloy ◽

Germanium Silicon

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Lattice thermal conductivity and phonon-dislocation interaction in niobium and tantalum single crystals plastically deformed at intermediate temperatures

Philosophical Magazine A ◽

10.1080/01418618508237620 ◽

1985 ◽

Vol 52 (2) ◽

pp. 225-241 ◽

Cited By ~ 2

Author(s):

W. Wasserbäch

Keyword(s):

Thermal Conductivity ◽

Single Crystals ◽

Lattice Thermal Conductivity ◽

Dislocation Interaction

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Lattice thermal conductivity of bismuth-antimony alloy single crystals at low temperatures

Journal of Low Temperature Physics ◽

10.1007/bf00116930 ◽

1976 ◽

Vol 23 (3-4) ◽

pp. 419-426 ◽

Cited By ~ 10

Author(s):

Tapas K. Dey ◽

K. D. Chaudhuri

Keyword(s):

Thermal Conductivity ◽

Single Crystals ◽

Low Temperatures ◽

Lattice Thermal Conductivity ◽

Bismuth Antimony ◽

Antimony Alloy

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Photo-induced Contraction of Layered Materials

MRS Advances ◽

10.1557/adv.2018.127 ◽

2018 ◽

Vol 3 (6-7) ◽

pp. 333-338

Author(s):

Hiroyuki Kumazoe ◽

Aravind Krishnamoorthy ◽

Lindsay Bassman ◽

Fuyuki Shimojo ◽

Rajiv K. Kalia ◽

...

Keyword(s):

Van Der Waals ◽

Optical Excitation ◽

Layered Materials ◽

Van Der Waals Interactions ◽

Electronic Charge ◽

Quantum Molecular Dynamics ◽

Covalent Bonds ◽

Coulombic Interactions ◽

Hydrogen Bond Interactions ◽

The Impact

ABSTRACTUltrafast atomic dynamics induced by electronic and optical excitation opens new possibilities for functionalization of two-dimensional and layered materials. Understanding the impact of perturbed valence band populations on both the strong covalent bonds and relatively weaker van der Waals interactions is important for these anisotropic systems. While the dynamics of strong covalent bonds has been explored both experimentally and theoretically, relatively fewer studies have focused on the impact of excitation on weak bonds like van der Waals and hydrogen-bond interactions. We perform non-adiabatic quantum molecular dynamics (NAQMD) simulations to study photo-induced dynamics in MoS2 bilayer. We observe photo-induced non-thermal contraction of the interlayer distance in the MoS2 bilayer within 100 femtoseconds after photoexcitation. We identify a large photo-induced redistribution of electronic charge density, whose Coulombic interactions could explain the observed inter-layer contraction.

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Lattice thermal transport in two-dimensional alloys and fractal heterostructures

Scientific Reports ◽

10.1038/s41598-021-81055-4 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Aravind Krishnamoorthy ◽

Nitish Baradwaj ◽

Aiichiro Nakano ◽

Rajiv K. Kalia ◽

Priya Vashishta

Keyword(s):

Thermal Conductivity ◽

Thermal Transport ◽

Lattice Thermal Conductivity ◽

Material Design ◽

Two Dimensional ◽

Scale Free ◽

Dopant Atoms ◽

Non Equilibrium Molecular Dynamics ◽

Dynamics Simulations ◽

The Impact

AbstractEngineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of $${\mathrm {(Mo|W)Se_2}}$$ ( Mo | W ) Se 2 monolayer crystals including $${\mathrm {Mo}}_{1-x}{\mathrm {W}}_x{\mathrm {Se_2}}$$ Mo 1 - x W x Se 2 alloys with substitutional point defects, periodic $${\mathrm {MoSe_2}|\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures with characteristic length scales and scale-free fractal $${\mathrm {MoSe_2}}|{\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.

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