Electron-Phonon Coupling and Thermal Conductance at a Metal-Semiconductor Interface: First-principles Analysis

Abstract

The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically important titanium silicide (metal) - silicon (semiconductor) interface to estimate the Schottky barrier height (SBH), and the strength of electron-phonon and phonon-phonon heat transfer across the interface. The electron and phonon dispersion relations of TiSi${}_2$ with C49 structure and the TiSi${}_2$-Si interface are obtained using first-principles calculations within the density functional theory (DFT) framework. These are used to estimate electron-phonon linewidths and the associated Eliashberg function that quantifies coupling. We show that the coupling strength of electrons with interfacial phonon modes is of the same order of magnitude as coupling of electrons to phonon modes in the bulk metal, and its contribution to electron-phonon interfacial conductance is comparable to the harmonic phonon-phonon conductance across the interface.

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Cited by in corpus (6)

• Thermal Transport Across Metal Silicide-Silicon Interfaces: First-Principles Calculations and Green's Function Transport Simulations
• Thermal Transport Across Metal Silicide-Silicon Interfaces: An Experimental Comparison between Epitaxial and Non-epitaxial Interfaces
• General Theories and Features for Interfacial Thermal Transport
• Thermal boundary resistance from transient nanocalorimetry: a multiscale modeling approach
• Heat Conduction in Polymer Chains: Effect of Substrate on the Thermal Conductance
• Revealing Phonon Bridge Effect for Amorphous vs Crystalline Metal-Silicide Layers at Si/Ti Interfaces by a Machine Learning Potential