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.
Wang, Hailong, Zepeda-Ruiz, Luis A., Gilmer, George H., et al., "Atomistics of vapour–liquid–solid nanowire growth," Nature Communications 4, no. 1 (2013), https://doi.org/10.1038/ncomms2956
@article{osti_1623911,
author = {Wang, Hailong and Zepeda-Ruiz, Luis A. and Gilmer, George H. and Upmanyu, Moneesh},
title = {Atomistics of vapour–liquid–solid nanowire growth},
annote = {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.},
doi = {10.1038/ncomms2956},
url = {https://www.osti.gov/biblio/1623911},
journal = {Nature Communications},
issn = {ISSN 2041-1723},
number = {1},
volume = {4},
place = {United States},
publisher = {Nature Publishing Group},
year = {2013},
month = {06}}
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 243, Issue 866https://doi.org/10.1098/rsta.1951.0006