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Register a new userIntrinsic localized mode and low thermal conductivity of PbSe
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Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received the most attention, PbSe has a lower thermal conductivity despite being stiffer, a trend that prior first-principles calculations have not reproduced. Here, we use ab-initio calculations that explicitly account for strong anharmonicity to identify the origin of this low thermal conductivity as an anomalously large anharmonic interaction, exceeding in strength that in PbTe, between the transverse optic and longitudinal acoustic branches. The strong anharmonicity is reflected in the striking observation of an intrinsic localized mode that forms in the acoustic frequencies. Our work shows the deep insights into thermal phonons that can be obtained from ab-initio calculations that are not confined to the weak limit of anharmonicity.
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A solid with larger sound speeds exhibits higher lattice thermal conductivity (k_{lat}). Diamond is a prominent instance where its mean sound speed is 14400 m s-1 and k_{lat} is 2300 W m-1 K-1. Here, we report an extreme exception that CuP2 has quite large mean sound speeds of 4155 m s-1, comparable to GaAs, but the single crystals show a 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 structure and lattice dynamics by combining neutron scattering techniques with first-principles simulations. Cu atoms form dimers sandwiched in between the layered P atomic networks and the dimers vibrate as a rattling mode with frequency around 11 meV. This mode is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low k_{lat}. Such a dimer rattling behavior in layered structures might offer an unprecedented strategy for suppressing thermal conduction without involving atomic disorder.
AlN is an ultra-wide bandgap semiconductor which has been developed for applications including power electronics and optoelectronics. Thermal management of these applications is the key for stable device performance and allowing for long lifetimes. AlN, with its potentially high thermal conductivity, can play an important role serving as a dielectric layer, growth substrate, and heat spreader to improve device performance. However, the intrinsic high thermal conductivity of bulk AlN predicted by theoretical calculations has not been experimentally observed because of the difficulty in producing materials with low vacancy and impurity levels, and other associated defect complexes in AlN which can decrease the thermal conductivity. This work reports the growth of thick AlN layers by MOCVD with an air-pocketed AlN layer and the first experimental observation of intrinsic thermal conductivity from 130 K to 480 K that matches density-function-theory calculations for single crystal AlN, producing some of the highest values ever measured. Detailed material characterizations confirm the high quality of these AlN samples with one or two orders of magnitude lower impurity concentrations than seen in commercially available bulk AlN. Measurements of these commercially available bulk AlN substrates from 80 K to 480 K demonstrated a lower thermal conductivity, as expected. A theoretical thermal model is built to interpret the measured temperature dependent thermal conductivity. Our work demonstrates that it is possible to obtain theoretically high values of thermal conductivity in AlN and such films may impact the thermal management and reliability of future electronic and optoelectronics devices.
The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and grain boundaries. Phonon scattering due to sample borders and grain boundaries is shown to result in a $T^{alpha}$-behaviour in the thermal conductivity where $alpha$ varies between 1 and 2. This behaviour is found to be more pronounced for nanosized grain boundaries. PACS: 65.80.Ck, 81.05.ue, 73.43.Cd
Thermoelectric properties of polycrystalline p-type ZrTe5 are reported in temperature (T) range 2 - 340 K. Thermoelectric power (S) is positive and reaches up to 458 uV/K at 340 K on increasing T. The value of Fermi energy 16 meV, suggests low carrier density of ~ 9.5 X 10^18 cm-3. A sharp anomaly in S data is observed at 38 K, which seems intrinsic to p-type ZrTe5. The thermal conductivity value is low (2 W/m-K at T = 300 K) with major contribution from lattice part. Electrical resistivity data shows metal to semiconductor transition at T ~ 150 K and non-Arrhenius behavior in the semiconducting region. The figure of merit zT (0.026 at T = 300 K) is ~ 63% higher than HfTe5 (0.016), and better than the conventional SnTe, p-type PbTe and bipolar pristine ZrTe5 compounds.
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip storage. Thermal transport properties, although being a crucial element in limiting the charging/discharging rate, package density, energy efficiency, and safety of batteries as well as the controllability and energy consumption of memristors, are poorly managed or even understood yet. Here, for the first time, we employ quantum calculations including high-order lattice anharmonicity and find that the thermal conductivity k of LixTMO2 materials is significantly lower than hitherto believed. More specifically, the theoretical upper limit of k of LiCoO2 is 6 W/m-K, 2-6 times lower than the prior theoretical predictions. Delithiation further reduces k by 40-70% for LiCoO2 and LiNbO2. Grain boundaries, strains, and porosity are yet additional causes of thermal-conductivity reduction, while Li-ion diffusion and electrical transport are found to have only a minor effect on phonon thermal transport. The results elucidate several long-standing issues regarding the thermal transport in lithium-intercalated materials and provide guidance toward designing high-energy-density batteries and controllable memristors.
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