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Author Lin, Keng-Hua ♦ Strachan, Alejandro
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CONTROL ♦ DEGREES OF FREEDOM ♦ ELECTRON-PHONON COUPLING ♦ ELECTRONS ♦ ENERGY CONVERSION ♦ INTERFACES ♦ LASER-RADIATION HEATING ♦ LAYERS ♦ METALS ♦ MOLECULAR DYNAMICS METHOD ♦ PHONONS ♦ SEMICONDUCTOR MATERIALS ♦ SUPERLATTICES ♦ SURFACES
Abstract Motivated by significant interest in metal-semiconductor and metal-insulator interfaces and superlattices for energy conversion applications, we developed a molecular dynamics-based model that captures the thermal transport role of conduction electrons in metals and heat transport across these types of interface. Key features of our model, denoted eleDID (electronic version of dynamics with implicit degrees of freedom), are the natural description of interfaces and free surfaces and the ability to control the spatial extent of electron-phonon (e-ph) coupling. Non-local e-ph coupling enables the energy of conduction electrons to be transferred directly to the semiconductor/insulator phonons (as opposed to having to first couple to the phonons in the metal). We characterize the effect of the spatial e-ph coupling range on interface resistance by simulating heat transport through a metal-semiconductor interface to mimic the conditions of ultrafast laser heating experiments. Direct energy transfer from the conduction electrons to the semiconductor phonons not only decreases interfacial resistance but also increases the ballistic transport behavior in the semiconductor layer. These results provide new insight for experiments designed to characterize e-ph coupling and thermal transport at the metal-semiconductor/insulator interfaces.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-07-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 3


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