Thermal Transport Across Metal Silicide-Silicon Interfaces: First-Principles Calculations and Green's Function Transport Simulations

Abstract

In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of the different scattering mechanisms to the thermal interface conductance of epitaxial CoSi${}_2$-Si interfaces. An important development in the present work is the direct computation of interfacial bonding from density functional perturbation theory (DFPT) and hence the avoidance of commonly used `mixing rules' to obtain the cross-interface force constants from bulk material force constants. Another important algorithmic development is the integration of the recursive Green's function (RGF) method with Büttiker probe scattering that enables computationally efficient simulations of inelastic phonon scattering and its contribution to the thermal interface conductance. First-principles calculations of electron-phonon coupling reveal that cross-interface energy transfer between metal electrons and atomic vibrations in the semiconductor is mediated by delocalized acoustic phonon modes that extend on both sides of the interface, and phonon modes that are localized inside the semiconductor region of the interface exhibit negligible coupling with electrons in the metal. We also provide a direct comparison between simulation predictions and experimental measurements of thermal interface conductance of epitaxial CoSi${}_2$-Si interfaces using the time-domain thermoreflectance technique. Importantly, the experimental results, performed across a wide temperature range, only agree well with predictions that include all transport processes: elastic and inelastic phonon scattering, electron-phonon coupling in the metal, and electron-phonon coupling across the interface.

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Cited by in corpus (15)

• Anharmonicity strongly enhancing thermal interface conductance: A new anharmonic atomistic Green's function formalism
• Thermal Conductance Across Harmonic-matched Epitaxial Al-sapphire Heterointerfaces
• Anharmonic phonon-phonon scattering at interface by non-equilibrium Green's function formalism
• Thermal Transport Across Metal Silicide-Silicon Interfaces: An Experimental Comparison between Epitaxial and Non-epitaxial Interfaces
• Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures
• Interfacial Thermal Conductance Spectrum in Nonequilibrium Molecular Dynamics Simulations Considering Anharmonicity, Non-homogeneity and Quantum Effects
• Thermal engineering in low-dimensional quantum devices: a tutorial review of nonequilibrium Green's function methods
• Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations
• Büttiker probes and the Recursive Green's Function; an efficient approach to include dissipation in general configurations
• Modal analysis of heat transfer across crystalline Si and amorphous SiO2 interface
• Quantitatively Predicting Modal Thermal Conductivity of Nanocrystalline Si by full band Monte Carlo simulations
• Ultralow Thermal Conductivity and Large Figure of Merit in Low-Cost and Nontoxic Core-Shell Cu@Cu2O Nanocomposites
• Revealing Phonon Bridge Effect for Amorphous vs Crystalline Metal-Silicide Layers at Si/Ti Interfaces by a Machine Learning Potential
• Introduction of Multi-particle Büttiker Probes -- Bridging the Gap between Drift Diffusion and Quantum Transport
• Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption