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Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide.

ABSTRACT: A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport equation based on first-principles density functional theory. We reveal that PO exhibits a much lower thermal conductivity (2.42-7.08?W/mK at 300?K) than its pristine counterpart as well as other two-dimensional materials. To comprehend the physical origin of such low thermal conductivity, we scrutinize the contribution of each phonon branch to the thermal conductivity by evaluating various mode-dependent quantities including Grüneisen parameters, anharmonic three-phonon scattering rate, and phase space of three-phonon scattering processes. Our results show that its flexible puckered structure of PO leads to smaller sound velocities; its broken-mirror symmetry allows more ZA phonon scattering; and the relatively-free vibration of dangling oxygen atoms in PO gives rise to additional scattering resulting in further reduction in the phonon lifetime. These results can be verified by the fact that PO has larger phase space for three-phonon processes than phosphorene. Furthermore we show that the thermal conductivity of PO can be optimized by controlling its size or its phonon mean free path, indicating that PO can be a promising candidate for low-dimensional thermoelectric devices.

SUBMITTER: Lee S

PROVIDER: S-EPMC6435745 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide.

Lee Seungjun S Kang Seoung-Hun SH Kwon Young-Kyun YK

Scientific reports 20190326 1

A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport equation based on first-principles density functional theory. We reveal that PO exhibits a much lower thermal conductivity (2.42-7.08 W/mK at 300 K) than its pristine counterpart as well as other two-d ...[more]

PMID: 30914726

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Project description:Developing stable nanofluids and improving their thermo-physical properties are highly important in heat transfer applications. In the present work, the stability, thermal conductivity, and rheological properties of tungsten disulphide (WS2) nanoparticles (NPs) with ethylene glycol (EG) were profoundly examined using a particle size analyzer, zeta-sizer, thermal property analyzer, rheometer, and pH measuring system. WS2 NPs were characterized by various techniques, such as XRD (X-Ray Diffraction), FTIR (Fourier Transform Infrared Spectroscopy), FESEM (Field emission scanning electron microscopy), and high-resolution transmission electron microscopy (HRTEM). The nanofluids were obtained with the two-step method by employing three volume concentrations (0.005%, 0.01%, and 0.02%) of WS2. The influence of different surfactants (Sodium dodecyl sulphate (SDS), Sodium dodecylbenzenesulfonate (SDBS), Cetyltrimethylammonium bromide (CTAB)) with various volume concentrations (0.05-2%) on the measured properties has also been evaluated. Pristine WS2/EG nanofluids exhibit low zeta potential values, i.e., -7.9 mV, -9.3 mV, and -5 mV, corresponding to 0.005%, 0.01%, and 0.02% nanofluid, respectively. However, the zeta potential surpassed the threshold (±30 mV) and the maximum values reached of -52 mV, -45 mV, and 42 mV for SDS, SDBS, and CTAB-containing nanofluids. This showed the successful adsorption of surfactants onto WS2, which was also observed through the increased agglomerate size of up to 1720 nm. Concurrently, particularly for 0.05% SDS with 0.005% WS2, thermal conductivity was enhanced by up to 4.5%, with a corresponding decrease in viscosity of up to 10.5% in a temperature range of (25-70 °C), as compared to EG. Conversely, the viscoelastic analysis has indicated considerable yield stress due to the presence of surfactants, while the pristine nanofluids exhibited enhanced fluidity over the entire tested deformation range. The shear flow behavior showed a transition from a non-Newtonian to a Newtonian fluid at a low shear rate of 10 s-1. Besides this, the temperature sweep analysis has shown a viscosity reduction in a range of temperatures (25-70 °C), with an indication of a critical temperature limit. However, owing to an anomalous reduction in the dynamic viscosity of up to 10.5% and an enhancement in the thermal conductivity of up to 6.9%, WS2/EG nanofluids could be considered as a potential candidate for heat transfer applications.

Dataset Information

Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide.

Publications

Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide.

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