Issue 46, 2021

First-principles calculations of strain engineering in NaYF4-based nanocrystals with hydroxyl impurities

Abstract

Lanthanide-based nanocrystals with heterogeneous core–shell structures possess elastic strain due to lattice mismatch and volumetric expansion or shrinkage. Strain relaxation is usually accompanied by lattice defects, especially those point defects and small defect clusters. However, the influence of strain on the formation of lattice defects remains unclear. Using OH ions as a representative lattice impurity, first-principles calculations can be used to address the correlation between the thermodynamic stability of OH-based substitutional defects and elastic strain. Moreover, the concentration of OH impurities in both strained and relaxed sodium yttrium fluoride lattices can be greatly reduced by increasing the concentration of fluoride-containing precursors. These findings suggest that minimal incorporation of OH ions effectively suppresses multiphonon nonradiative relaxation and thus boost the efficiency of upconversion conversion.

Graphical abstract: First-principles calculations of strain engineering in NaYF4-based nanocrystals with hydroxyl impurities

Supplementary files

Article information

Article type
Paper
Submitted
19 Okt. 2021
Accepted
12 Nov. 2021
First published
16 Nov. 2021

Nanoscale, 2021,13, 19561-19567

First-principles calculations of strain engineering in NaYF4-based nanocrystals with hydroxyl impurities

X. Qin and X. Liu, Nanoscale, 2021, 13, 19561 DOI: 10.1039/D1NR06904G

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