Optical determination of crystal phase in semiconductor nanocrystals

Nature Communications
Sung Jun LimAndrew M Smith

Abstract

Optical, electronic and structural properties of nanocrystals fundamentally derive from crystal phase. This is especially important for polymorphic II-VI, III-V and I-III-VI2 semiconductor materials such as cadmium selenide, which exist as two stable phases, cubic and hexagonal, each with distinct properties. However, standard crystallographic characterization through diffraction yields ambiguous phase signatures when nanocrystals are small or polytypic. Moreover, diffraction methods are low-throughput, incompatible with solution samples and require large sample quantities. Here we report the identification of unambiguous optical signatures of cubic and hexagonal phases in II-VI nanocrystals using absorption spectroscopy and first-principles electronic-structure theory. High-energy spectral features allow rapid identification of phase, even in small nanocrystals (∼2 nm), and may help predict polytypic nanocrystals from differential phase contributions. These theoretical and experimental insights provide simple and accurate optical crystallographic analysis for liquid-dispersed nanomaterials, to improve the precision of nanocrystal engineering and improve our understanding of nanocrystal reactions.

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Citations

Mar 21, 2019·Royal Society Open Science·Guanwei JiaJiang Du
Jul 8, 2020·Nanoscale·Shangkun LiAndrew J deMello
Jun 15, 2018·Nature Communications·Tammie R NelsonSergei Tretiak
Jun 30, 2018·Journal of the American Chemical Society·Runchen LaiXiaogang Peng
Dec 14, 2019·Journal of the American Chemical Society·Jiajia NingAndrey L Rogach
Oct 9, 2019·The Journal of Physical Chemistry Letters·Lijia LiKui Yu
Jan 7, 2020·The Journal of Physical Chemistry Letters·Da ChenQing Jiang

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Methods Mentioned

BETA
electron microscopy
X-ray
electron diffraction
infrared spectroscopy
optical crystallography

Software Mentioned

DFT
Vienna Ab initio Simulation Package
Vienna Ab - initio Simulation Package

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