Atomistics of vapour–liquid–solid nanowire growth

Hailong Wang, Luis A. Zepeda-Ruiz, George H. Gilmer and Moneesh Upmanyu ()
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Hailong Wang: Group for Simulation and Theory of Atomic-Scale Material Phenomena (stAMP), Northeastern University
Luis A. Zepeda-Ruiz: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
George H. Gilmer: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory
Moneesh Upmanyu: Group for Simulation and Theory of Atomic-Scale Material Phenomena (stAMP), Northeastern University

Nature Communications, 2013, vol. 4, issue 1, 1-10

Abstract: Abstract Vapour–liquid–solid route and its variants are routinely used for scalable synthesis of semiconducting nanowires, yet the fundamental growth processes remain unknown. Here we employ atomic-scale computations based on model potentials to study the stability and growth of gold-catalysed silicon nanowires. Equilibrium studies uncover segregation at the solid-like surface of the catalyst particle, a liquid AuSi droplet, and a silicon-rich droplet–nanowire interface enveloped by heterogeneous truncating facets. Supersaturation of the droplets leads to rapid one-dimensional growth on the truncating facets and much slower nucleation-controlled two-dimensional growth on the main facet. Surface diffusion is suppressed and the excess Si flux occurs through the droplet bulk which, together with the Si-rich interface and contact line, lowers the nucleation barrier on the main facet. The ensuing step flow is modified by Au diffusion away from the step edges. Our study highlights key interfacial characteristics for morphological and compositional control of semiconducting nanowire arrays.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms2956

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DOI: 10.1038/ncomms2956

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