Lattice thermal conductivity in isotope diamond asymmetric superlattices

We study lattice thermal conductivity of isotope diamond superlattices consisting of 12C and 13C diamond layers at various superlattice periods. It is found that the thermal conductivity of a superlattice is significantly deduced from that of pure diamond because of the reduction of the phonon group velocity near the folded Brillouin zone. The results show that asymmetric superlattices with different number of layers of 12C and 13C diamonds exhibit higher thermal conductivity than symmetric superlattices even with the same superlattice period, and we find that this can be explained by the trade-off between the effects of phonon specific heat and phonon group velocity. Furthermore, impurities and imperfect superlattice structures are also found to significantly reduce the thermal conductivity, suggesting that these effects can be exploited to control the thermal conductivity over a wide range.

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

The biphenylene network with periodically arranged four-, six-, and eightmembered rings has been successfully synthesized in very recent experiments. This novel two-dimensional (2D) carbon allotrope has potentials in applications of lithium storage and carbon-based circuitry. Understanding the thermal transport properties of biphenylene network is of critical importance for the performance and reliability of its practical applications. To this end, the thermal transport in biphenylene network is comprehensively investigated in this paper with the aid of molecular dynamics simulations together with first-principles calculations. For the sake of comparison, the thermal conductivities of other 2D sp2-hybridized carbon allotropes including graphene and pentaheptite are also investigated using the same method. It is found that the thermal conductivities of biphenylene network and pentaheptite are, respectively, only about one-thirteenth and one-eighth of graphene. Through the analysis of phonon property, mechanical property and electron density distribution, it is demonstrated that the great reduction in the thermal conductivity of biphenylene network and pentaheptite arises from the decline in their structural symmetry, which leads to the decrease of phonon group velocity and the reduction of phonon mean free path.

Umklapp collisions and thermal conductivity

“Umklapp collisions and thermal conductivity” deals with heat conduction in a dielectric solid. Collisions of phonons are divided into Umklapp and normal according as a reciprocal lattice vector is or is not involved in the phonon momentum balance. A local temperature is defined by appeal to local thermodynamic equilibrium. An equilibrium phonon distribution can be off-centred, yet non-decaying, if the only collisions are “normal”, conserving the total phonon momentum. Then heat flow does not decay, even if a representative collision reverses the phonon group velocity. Conversely, in an Umklapp collision it is the non-conservation of phonon momentum that causes heat flow to decay.

Heat transport through propagon-phonon interaction in epitaxial amorphous-crystalline multilayers

Managing heat dissipation is a necessity for nanoscale electronic devices with high-density interfaces, but despite considerable effort, it has been difficult to establish the phonon transport physics at the interface due to a “complex” interface layer. In contrast, the amorphous/epitaxial interface is expected to have almost no “complex” interface layer due to the lack of lattice mismatch strain and less associated defects. Here, we experimentally observe the extremely-small interface thermal resistance per unit area at the interface of the amorphous-germanium sulfide/epitaxial-lead telluride superlattice (~0.8 ± 4.0 × 10‒9 m2KW−1). Ab initio lattice dynamics calculations demonstrate that high phonon transmission through this interface can be predicted, like electron transport physics, from large vibron-phonon density-of-states overlapping and phonon group velocity similarity between propagon in amorphous layer and “conventional” phonon in crystal. This indicates that controlling phonon (or vibron) density-of-states and phonon group velocity similarity can be a comprehensive guideline to manage heat conduction in nanoscale systems.

Theory of renormalized phonon group velocity in high-temperature superconductors

The expressions for the renormalized phonon group velocity (RPGV) has been developed from renormalized phonon dispersion relations obtained with the help of impurity-induced anharmonic quantum dynamics of phonons via Green’s functions. It is observed that RPGV shows dependence on doping, phonon frequency, temperature, and anharmonicity. The [Formula: see text] superconductor has been taken for model calculations to successfully apply the new results of RPGV.

Thermoelectric Properties of Hexagonal M2C3 (M = As, Sb, and Bi) Monolayers from First-Principles Calculations

Hexagonal M2C3 compound is a new predicted functional material with desirable band gaps, a large optical absorption coefficient, and ultrahigh carrier mobility, implying its potential applications in photoelectricity and thermoelectric (TE) devices. Based on density-functional theory and Boltzmann transport equation, we systematically research the TE properties of M2C3. Results indicate that the Bi2C3 possesses low phonon group velocity (~2.07 km/s), low optical modes (~2.12 THz), large Grüneisen parameters (~4.46), and short phonon relaxation time. Based on these intrinsic properties, heat transport ability will be immensely restrained and therefore lead to a low thermal conductivity (~4.31 W/mK) for the Bi2C3 at 300 K. A twofold degeneracy is observed at conduction bands along Γ-M direction, which gives a high n-type electrical conductivity. Its low thermal conductivity and high Seebeck coefficient lead to an excellent TE response. The maximum thermoelectric figure of merit (ZT) of n-type can approach 1.41 for Bi2C3. This work shows a perspective for applications of TE and stimulate further experimental synthesis.

Optimizing the Interfacial Thermal Conductance at Gold–Alkane Junctions From “First Principles”

We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold–alkane interface. We accomplish this using the nonequilibrium Green's function (NEGF) coupled with first principle parameters in density functional theory (DFT) within the harmonic approximation. Our results indicate that the interfacial thermal conductance is not a monotonic function of either chemical parameters but instead maximizes at an optimal set of mass and bonding strength. This maximum is a result of the interplay between the overlap in local density of states (LDOS) of the device and that in the contacts, as well as the phonon group velocity. We also demonstrate the intrinsic relationship between the diffusive mismatch model (DMM) and the properties from NEGF, and provide an approach to get DMM from first principles NEGF. By comparing the NEGF-based DMM conductance and range of conductance while altering the mass and bonding strength, we show that DMM provides an upper bound for elastic transport in this dimension-mismatched system. We thus have a prescription to enhance the thermal conductance of systems at low temperatures or at low dimensions where inelastic scattering is considerably suppressed.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

Pressure Effects on the Thermal Properties of Graphite

In this paper, the thermal properties of graphite under external pressure were systematically investigated based on first-principles calculations and Boltzmann transport equation (BTE). This method is relatively simple and general to any other crystals. It was found that a compressive pressure can significantly increase the interaction between the layers in graphite and increase the phonon group velocity, the phonon mean free paths, thus the cross-plane thermal conductivity decreases. The effects of pressure on the in-plane thermal conductivity are much weaker than those on the cross-plane value. Our results indicate that the thermal properties of graphite can be strongly modulated by pressure engineering. Moreover we extracted the phonon dispersion and phonon lifetime of graphite under or without external pressure. And changes in the density of states and the cumulative thermal conductivity under 12GPa pressure are analyzed by comparing with no pressure. Our investigation here provides a physical insight into the modulation and heat transfer mechanism of graphite theoretically, which can help the design of graphite-like materials in experiment and practical application.