Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Lu, Zexi; Chaka, Anne M.; Sushko, Petr V.

doi:10.1103/physrevb.102.075449

Title: Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Journal Article · Mon Aug 31 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.075449· OSTI ID:1682264

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Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Understanding and controlling heat transfer across interfaces has become an important issue for the performance of micro- and nanoscale electronics, as well as achieving a high figure of merit for thermoelectrics. Intrinsic and extrinsic defects can have a significant impact on thermal transport in bulk materials and across interfaces, but the mechanism is not well understood. Here, nonequilibrium molecular dynamics simulations are used to determine the impact of interfacial atomic vacancies on thermal transport across a Cu/Si junction. In contrast to the reduction in thermal transport typically seen with bulk defects, we find that by introducing atomic vacancies at a concentration of 6.3% near the interface in either or both materials, the interfacial thermal conductance can be increased by up to 76%. By controlling the initial positions of the vacancies and keeping track of their movements and population, we find that interfacial thermal transport is dependent on temperature, vacancy concentration, and distribution, and a positive correlation between the conductance and point defect activities (extent of vacancy migration, rate of Frenkel defect creation and annihilation) is observed. Further calculations based on the phonon density of states and normal mode decomposition reveal that the increase in interfacial thermal conductance originates primarily from high-frequency phonons, supported by enhanced inelastic phonon transport which contributes to more than 60% of the increase. Our findings suggest a practical way to manipulate inelastic phonon conversion through the presence of defects, which provides an alternative perspective on improving thermal transport between materials with a large lattice mismatch.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1682264

Report Number(s):: PNNL-SA-147455; TRN: US2204049

Journal Information:: Physical Review B, Vol. 102, Issue 7; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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