Thermal resistance of grain boundaries in silicon nanowires by nonequilibrium molecular dynamics

2017/01/25 by J. Böhrer, Bohrer, J. K., K. Schröer +5
Engineering · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Nanowire Synthesis and Applications #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.1701.07303

openalex publication_date 2017/01/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The thermal boundary resistance (Kapitza resistance) of (001) twist grain boundaries in silicon nanowires depends on the mismatch angle. This dependence is systematically investigated by means of nonequilibrium molecular dynamics simulations. Grain boundary systems with and without coincidence site lattice are compared. The Kapitza resistance increases with twist angle up to 40°. For larger angles, it varies only little around 1.56 ± 0.05 K m²/GW, except for a drop by 30% near the 90° Σ 1 grain boundary. Finite size effects due to the fixed outer boundary conditions of the nanowire are negligible for diameters larger than 25 nm.

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