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- W4366999836 abstract "Using large scale molecular dynamics simulations, we study the thermal conductivity of bare and surface passivated silicon nanowires (SiNWs). For the smaller cross-sectional widths $w$, SiNWs become unstable because of the surface amorphousization and even evaporation of a certain fraction of Si atoms when $w leq 2$ nm. Our results suggest that the surface (in--)stability is related to a large excess energy $Delta$ of the surface Si atoms with respect to the bulk Si. This is because the surface Si atoms being less coordinated and having dangling bonds. As a first step of our study, we propose a practically relevant method that uses $Delta$ as a guiding tool to passivate these dangling bonds and thus stabilizes SiNWs. The surface stabilization is achieved by passivation of Si atoms by hydrogen or oxygen. These passivated SiNWs are then used for the calculation of the thermal conductivity coefficient $kappa$. While the expected trend of $kappa propto w$ is observed for all SiNWs, surface passivation provides an added flexibility of tuning $kappa$ with the surface coverage concentration $c$ of passivated atoms. Analyzing the phonon band structures via spectral energy density, we discuss separate contributions from the surface and the core to $kappa$. The effect of passivation on SiNW stiffness is also discussed." @default.
- W4366999836 created "2023-04-27" @default.
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- W4366999836 date "2023-04-23" @default.
- W4366999836 modified "2023-09-27" @default.
- W4366999836 title "Tuning the thermal conductivity of silicon nanowires by surface passivation" @default.
- W4366999836 doi "https://doi.org/10.48550/arxiv.2304.11707" @default.
- W4366999836 hasPublicationYear "2023" @default.
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