Atomistics of vapour–liquid–solid nanowire growth

Wang, Hailong; Zepeda-Ruiz, Luis A.; Gilmer, George H.; Upmanyu, Moneesh

doi:10.1038/ncomms2956

Atomistics of vapour–liquid–solid nanowire growth

Journal Article · Tue Jun 11 00:00:00 EDT 2013 · Nature Communications

DOI:https://doi.org/10.1038/ncomms2956· OSTI ID:1623911

Wang, Hailong ^[1]; Zepeda-Ruiz, Luis A. ^[2]; Gilmer, George H. ^[3]; Upmanyu, Moneesh ^[4]

Northeastern Univ., Boston, MA (United States). Dept. of Mechanical and Industrial Engineering. Group for Simulation and Theory of Atomic-Scale Material Phenomena (stAMP); Brown Univ., Providence, RI (United States). School of Engineering; DOE/OSTI
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate; Colorado School of Mines, Golden, CO (United States). Division of Engineering
Northeastern Univ., Boston, MA (United States). Dept. of Mechanical and Industrial Engineering. Group for Simulation and Theory of Atomic-Scale Material Phenomena (stAMP); Northeastern Univ., Boston, MA (United States). Dept. of Bioengineering

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1623911

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 4; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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