No Arabic abstract
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical model remains elusive for anharmonic phonon-phonon scattering in extremely small nanostructures with broken translational symmetry. It is a long-term challenging task to correctly simulate quantum heat transport including anharmonic scattering at a scale relevant to practical applications. In this article, we present a clarified theoretical formulation of anharmonic phonon non-equilibrium Green function (NEGF) formalism for both 1D and 3D nanostructures, through a diagrammatic perturbation expansion and an introduction of Fourier representation to both harmonic and anharmonic terms. A parallelized computational framework with first-principle force constants input is developed for large-scale quantum heat transport simulation. Some crucial approximations in numerical implementation are investigated to ensure the balance between numerical accuracy and efficiency. A quantitative validation is demonstrated for the anharmonic phonon NEGF formalism and computational framework by modeling cross-plane heat transport through silicon thin film. The phonon-phonon scattering is shown to be appreciable and to introduce about 20% reduction of thermal conductivity at room temperature even for a film thickness around 10 nm. The present methodology provides a robust platform for the device quantum thermal modeling, as well as the study on the transition from coherent to incoherent heat transport in nano-phononic crystals. This work thus paves the way to understand and to manipulate heat conduction via the wave nature of phonons.
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an interface via non-equilibrium Greens function (NEGF) formalism. Based on the real-space scattering rate matrix, a decomposition of the interfacial spectral energy exchange is made into contributions from local and non-local anharmonic interactions, of which the former is shown to be predominant for high-frequency phonons whereas both are important for low-frequency phonons. The anharmonic decay of interfacial phonon modes is revealed to play a crucial role in bridging the bulk modes across the interface. The overall quantitative contribution of anharmonicity to thermal boundary conductance is found to be moderate. The present work promotes a deeper understanding of heat transport at the interface and an intuitive interpretation of anharmonic phonon NEGF formalism.
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal conductivity. However, the origin of this low thermal conductivity in a simple rocksalt structure has so far been elusive. Using a combination of inelastic neutron scattering measurements and first-principles computations of the phonons, we identify a strong anharmonic coupling between the ferroelectric transverse optic (TO) mode and the longitudinal acoustic (LA) modes in PbTe. This interaction extends over a large portion of reciprocal space, and directly affects the heat-carrying LA phonons. The LA-TO anharmonic coupling is likely to play a central role in explaining the low thermal conductivity of PbTe. The present results provide a microscopic picture of why many good thermoelectric materials are found near a lattice instability of the ferroelectric type.
In-plane thermal conduction and phonon transport in both single-crystalline and polycrystalline Si two-dimensional phononic crystal (PnC) nanostructures were investigated at room temperature. The impact of phononic patterning on thermal conductivity was larger in polycrystalline Si PnCs than in single-crystalline Si PnCs. The difference in the impact is attributed to the difference in the thermal phonon mean free path (MFP) distribution induced by grain boundary scattering in the two materials. Grain size analysis and numerical simulation using the Monte Carlo technique indicate that grain boundaries and phononic patterning are efficient phonon scattering mechanisms for different MFP length scales. This multiscale phonon blocking structure covers a large part of the broad distribution of thermal phonon MFPs and thus efficiently reduces thermal conduction.
We generalize a proposal for detecting single phonon transitions in a single nanoelectromechanical system (NEMS) to include the intrinsic anharmonicity of each mechanical oscillator. In this scheme two NEMS oscillators are coupled via a term quadratic in the amplitude of oscillation for each oscillator. One NEMS oscillator is driven and strongly damped and becomes a transducer for phonon number in the other measured oscillator. We derive the conditions for this measurement scheme to be quantum limited and find a condition on the size of the anharmonicity. We also derive the relation between the phase diffusion back-action noise due to number measurement and the localization time for the measured system to enter a phonon number eigenstate. We relate both these time scales to the strength of the measured signal, which is an induced current proportional to the position of the readout oscillator.
N-polar GaN channel mobility is important for high frequency device applications. In this Letter, we report the theoretical calculations on the surface optical (SO) phonon scattering rate of two-dimensional electron gas (2-DEG) in N-polar GaN quantum well channels with high-k dielectrics. The effect of SO phonons on 2-DEG mobility was found to be small at >5 nm channel thickness. However, the SO mobility in 3 nm N-polar GaN channels with high-k dielectrics is low and limits the total mobility. The SO scattering for SiNx dielectric GaN was found to be negligible due to its high SO phonon energy.