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Interface defects and impurities at the growth zone of Au‐catalyzed GaAs nanowire from first principles
Author(s) -
Sakong Sung,
Du Yaojun A.,
Kratzer Peter
Publication year - 2013
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201307210
Subject(s) - impurity , nanowire , materials science , substrate (aquarium) , diffusion , nanoparticle , condensed matter physics , bar (unit) , chemical physics , crystallography , nanotechnology , chemistry , thermodynamics , physics , oceanography , organic chemistry , geology , meteorology
The defects and impurities at the interface of a Au‐catalyzed GaAs nanowire have been studied by the first‐principles method. The interface is modeled by Au layers on the ${\rm GaAs}(\bar 1\bar 1\bar 1)$ substrate with both Ga‐ and As‐terminations. From the energetics of interface defects and impurities, we find that a highly ordered As‐terminated interface is expected under As‐rich growth, but mixed Ga‐ and As‐terminations are expected under Ga‐rich growth. Comparing the interface defects and impurities to their bulk species, we expect the interface to be a sink for Au impurities in the GaAs nanowire. Based on DFT results, we estimate that materials transport by impurity diffusion through a liquid nanoparticle is sufficient for sustained GaAs growth. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)