Simulation of dimensionality effects in thermal transport

The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring the thermal conductivity of these systems is extremely challenging and subject to large uncertainties, thus hindering the chance for a direct comparison between experiments and statistical physics models. Atomistic simulations of realistic nanostructures provide the ideal bridge between abstract models and experiments. After briefly introducing the state of the art of heat transport measurement in nanostructures, and numerical techniques to simulate realistic systems at atomistic level, we review the contribution of lattice dynamics and molecular dynamics simulation to understanding nanoscale thermal transport in systems with reduced dimensionality. We focus on the effect of dimensionality in determining the phononic properties of carbon and semiconducting nanostructures, specifically considering the cases of carbon nanotubes, graphene and of silicon nanowires and ultra-thin membranes, underlying analogies and differences with abstract lattice models.Comment: 30 pages, 21 figures. Review paper, to appear in the Springer Lecture Notes in Physics volume "Thermal transport in low dimensions: from statistical physics to nanoscale heat transfer" (S. Lepri ed.

Electronic, optical, mechanical and thermoelectric properties of graphene

Graphene, a two-dimensional allotrope of graphite with sp2 bonded carbon atoms, is arranged in honeycomb structure. Its quasi one-dimensional form is graphene nanoribbon (GNR). Graphene related materials have been found to display excellent electronic, chemical, mechanical properties along with uniquely high thermal conductivity, electrical conductivity and high optical transparency. With excellent electrical characteristics such as high carrier transport properties, quantum Hall effect at room temperature and unusual magnetic properties, graphene has applications in optoelectronic devices. Electronically, graphene is a zero bandgap semiconductor making it essential to tailor its structure for obtaining specific band structure. Narrow GNRs are known to open up bandgap and found to exhibit variations for different chiralities i.e., armchair and zigzag. Doping graphene, with p- or n- type elements, is shown to exhibit bandgap in contrast to pristine graphene. In this study, optical properties including dielectric functions, absorption coefficient, transmittance, and reflectance, as a function of wavelength and incident energy, are studied. Refractive index and extinction coefficient of pristine graphene are presented. A key optical property in the infrared region, emissivity, is studied as a function of wavelength for various multilayered configurations having graphene as one of the constituent layers. Application of such a structure is in the fabrication of a Hot Electron Bolometer (a sensor that operates on the basis of temperature-dependent electrical resistance). Graphene is found to have very high elastic modulus and intrinsic strength. Nanoindentation of graphene sheet is simulated to study the force versus displacement curves. Effects of variation of diameter of indenter, speed of indentation and number of layers of graphene on the mechanical properties are presented. Shrinking size of electronic devices has led to an acute need for thermal management. This prompted the study of thermoelectric (TE) effects in graphene based systems. TE devices are finding applications in power generation and solid state refrigeration. This study involves analyzing the electronic, thermal and electrical transport properties of these systems. Electronic thermal conductivity, of graphene based systems (κe), is found to be negligible as compared to its phonon-induced lattice thermal conduction (κp). Variations in κp of graphene and GN Rs are evaluated as a function of their width and length of their edges, chiralities, temperature, and number of layers. The interdependence of transport parameters, i.e., electrical conductivity (σ), thermoelectric power (TEP) or Seebeck coefficient (S), and κ of graphene are discussed. The thermoelectric performance of these materials is determined mainly by a parameter called Figure-of-Merit. Effective methods to optimize the value of Figure-of-Merit are explored. Reducing the thermal conductivity and increasing the power factor of these systems are found to improve the Figure-of-Merit significantly. This involves correlation of structure and transport properties. Effects of doping on σ, κ and Hall coefficient are discussed

Nanoscale heat transfer - from computation to experiment

Heat transfer can differ distinctly at the nanoscale from that at the macroscale. Recent advancement in computational and 5 experimental techniques has enabled a large number of interesting observations and understanding of heat transfer processes at the nanoscale. In this review, we will first discuss recent advances in computational and experimental methods used in nanoscale thermal transport studies, followed by reviews of novel thermal transport phenomena at the nanoscale observed in both computational and experimental studies, and discussion on current understanding of these novel 10 phenomena. Our perspectives on challenges and opportunities on computational and experimental methods are also presented.University of Notre Dame (Startup fund)United States. Dept. of Energy. Office of Basic Energy Sciences (Solid-State Solar-Thermal Energy Conversion Center

Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials

We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from quantum-mechanical density-functional theory calculations. This trained potential is then applied in large-scale molecular dynamics simulations, enabling the generation of realistic structures and accurate characterization of thermal transport properties. In addition, molecular dynamics simulations of atoms and linear-scaling quantum transport calculations of electrons are coupled to account for the electron-phonon scattering and other disorders that affect the charge carriers governing the electronic transport properties. We demonstrate the usefulness of this unified approach by studying thermoelectric transport properties of a graphene antidot lattice.Comment: 8 pages, 4 figure

Study of Thermal Properties of Graphene-Based Structures Using the Force Constant Method

The thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium Green's function techniques for transport. Ballistic phonon transport is investigated for different structures including graphene, graphene antidot lattices, and graphene nanoribbons. We demonstrate that this particular methodology is suitable for robust and efficient investigation of phonon transport in graphene-based devices. This methodology is especially useful for investigations of thermoelectric and heat transport applications.Comment: 23 pages, 9 figures, 1 tabl