Natalio Mingo

Two-Dimensional Phonon Transport in Supported Graphene

Heat Flow in Graphene Unsupported graphene sheets show exceptional thermal transport properties, but are these properties maintained when a graphene sheet is in contact with a substrate? Seol et al. (p. 213; see the Perspective by Prasher) measured the thermal conductivity of graphene supported on silicon dioxide and found that, while the conductivity was considerably lower than that of free-standing graphene, it was still greater than that of metals such as copper. A theoretical model suggested that the out-of-plane flexing vibrations of the graphene play a key role in thermal transport. Thus, graphene may help in applications such as conducting heat away from electronic circuits. The thermal conductivity of graphene supported on silicon dioxide remains high, despite phonon scattering by the substrate. The reported thermal conductivity (κ) of suspended graphene, 3000 to 5000 watts per meter per kelvin, exceeds that of diamond and graphite. Thus, graphene can be useful in solving heat dissipation problems such as those in nanoelectronics. However, contact with a substrate could affect the thermal transport properties of graphene. Here, we show experimentally that κ of monolayer graphene exfoliated on a silicon dioxide support is still as high as about 600 watts per meter per kelvin near room temperature, exceeding those of metals such as copper. It is lower than that of suspended graphene because of phonons leaking across the graphene-support interface and strong interface-scattering of flexural modes, which make a large contribution to κ in suspended graphene according to a theoretical calculation.

The high-throughput highway to computational materials design

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

Intrinsic lattice thermal conductivity of semiconductors from first principles

The original version of this article may be found at the Applied Physics Letters website: http://dx.doi.org/10.1063/1.2822891 Copyright (2007) American Institute of Physics

Precise control of thermal conductivity at the nanoscale through individual phonon-scattering barriers

The ability to precisely control the thermal conductivity (kappa) of a material is fundamental in the development of on-chip heat management or energy conversion applications. Nanostructuring permits a marked reduction of kappa of single-crystalline materials, as recently demonstrated for silicon nanowires. However, silicon-based nanostructured materials with extremely low kappa are not limited to nanowires. By engineering a set of individual phonon-scattering nanodot barriers we have accurately tailored the thermal conductivity of a single-crystalline SiGe material in spatially defined regions as short as approximately 15 nm. Single-barrier thermal resistances between 2 and 4 x 10(-9) m(2) K W(-1) were attained, resulting in a room-temperature kappa down to about 0.9 W m(-1) K(-1), in multilayered structures with as little as five barriers. Such low thermal conductivity is compatible with a totally diffuse mismatch model for the barriers, and it is well below the amorphous limit. The results are in agreement with atomistic Greens function simulations.

Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles

Using ab initio calculations, we have investigated the phonon linewidths and the thermal conductivity (κ) of monolayer MoS2. κ for a typical sample size of 1 μm is 83 W/m K at room temperature in the completely rough edge limit, suggesting κ is not a limiting factor for the electronic application of monolayer MoS2. κ can be further increased by 30% in 10 μm sized samples. Due to strong anharmonicity, isotope enhancement of room temperature κ is only 10% for 1 μm sized samples. However, linewidths can be significantly reduced, for instance, for Raman active modes A1g and E2g1, in isotopically pure samples.

Carbon Nanotube Microarchitectures for Enhanced Thermal Conduction at Ultralow Mass Fraction in Polymer Composites

[*] Dr. S. Volz, Y. Chalopin Laboratoire d’Energetique Moleculaire, Macroscopique et Combustion Ecole Centrale Paris, CNRS UPR288, PRES UniverSud Paris Grande Voie des Vignes, 92295 Châtenay-Malabry Cedex (France) E-mail: volz@iis.u-tokyo.ac.jp Dr. S. Volz Laboratory for Integrated Micro-Mechatronic Systems Institute of Industrial Science, University of Tokyo, CNRS UMI2820 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505 (Japan)

Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling

The lattice thermal conductivity ({\kappa}{\omega}) is a key property for many potential applications of compounds. Discovery of materials with very low or high {\kappa}{\omega} remains an experimental challenge due to high costs and time-consuming synthesis procedures. High-throughput computational pre-screening is a valuable approach for significantly reducing the set of candidate compounds. In this article, we introduce efficient methods for reliably estimating the bulk {\kappa}{\omega} for a large number of compounds. The algorithms are based on a combination of machine-learning algorithms, physical insights, and automatic ab-initio calculations. We scanned approximately 79,000 half-Heusler entries in the AFLOWLIB.org database. Among the 450 mechanically stable ordered semiconductors identified, we find that {\kappa}{\omega} spans more than two orders of magnitude- a much larger range than that previously thought. {\kappa}{\omega} is lowest for compounds whose elements in equivalent positions have large atomic radii. We then perform a thorough screening of thermodynamical stability that allows to reduce the list to 77 systems. We can then provide a quantitative estimate of {\kappa}{\omega} for this selected range of systems. Three semiconductors having {\kappa}{\omega} < 5 W /(m K) are proposed for further experimental study.

Measurement and analysis of thermopower and electrical conductivity of an indium antimonide nanowire from a vapor-liquid-solid method

It has been suggested by theoretical calculation that indium antimonide (InSb) nanowires can possess improved thermoelectric properties compared to the corresponding bulk crystal. Here we fabricated a device using electron beam lithography to measure the thermopower and electrical conductivity of an individual InSb nanowire grown using a vapor-liquid-solid method. The comparison between the measurement results and transport simulations reveals that the nanowire was unintentionally degenerately doped with donors. Better control of the impurity doping concentration can improve the thermoelectric properties.

Mesoscopic Size Effects on the Thermal Conductance of Silicon Nanowire

We report the measurement of thermal conductance of silicon nanowires at low temperature. It is demonstrated that the roughness at the nanometer scale plays a crucial role for the phonon transport in low-dimensional samples. To this end, using e-beam lithography, nanowires of size 200 nm by 100 nm and 10 microm long have been nanofabricated. Their thermal properties have been measured using the 3 omega method between 0.3 and 6 K. The change in the temperature behavior of the thermal conductance (quadratic temperature dependence of K(T)) is a signature of an intermediate regime lying between the classical Casimir regime and the quantum regime. The Casimir-Ziman model is used to show that this specific behavior originates in mesoscopic samples where the dominant phonon wavelength becomes commensurate to the characteristic length of the roughness of the nanowire surfaces.

Upper bound to the thermal conductivity of carbon nanotube pellets

Using atomistic Green’s function calculations, we find that the phonon thermal conductivity of pellets composed of ∼μm long carbon nanotubes has an upper bound of a few W/m K. This is in striking contrast with the extremely high thermal conductivity of individual nanotubes (∼3000 W/m K). We show that, at room temperature, this upper bound does not depend on the nanotube diameter. Conversely, for low temperatures, an inverse proportionality with nanotube diameter is predicted. We present concrete results as a function of nanotube length and chirality, pellet density, and temperature. These results imply that carbon nanotube pellets belong to the category of thermal insulators, contrasting with the good conducting properties of parallel nanotube arrays, or individual nanotubes.