The impact of anionic group arrangement on the optical properties of the arsenate series

Abstract

This study employs first-principles calculation methods to systematically investigate the relationship between the electronic structure and optical properties of arsenate crystals containing alkali metals, alkaline earth metals, and transition metals, with a particular focus on the impact of structural-inducing anisotropy disparity on their optical properties. Through Response Electron Distribution Anisotropy (REDA) methods and polyhedral distortion index D assessments, it is confirmed that the [AsO4] group is the main contributor to optical anisotropy. Also, the results indicate that the density and arrangements of the [AsO4] group significantly affect optical anisotropy, with the high density and the 'Neat Arrangement' (NA) serving as the optimum. For non-centrosymmetric structures with second-harmonic generation (SHG) effects, such as A3AsO4 (A=Li, Na) and B3(AsO4)2 (B=Mg, Ca), the analysis indicates that the [AsO4] group is the source of SHG, suggesting its potential as a nonlinear optical functional group. However, the SHG coefficients are influenced by the arrangement of anionic groups; a symmetrical arrangement leads to a larger SHG effect.

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Article information

Article type
Paper
Submitted
24 Feb 2025
Accepted
14 Jul 2025
First published
17 Jul 2025

J. Mater. Chem. C, 2025, Accepted Manuscript

The impact of anionic group arrangement on the optical properties of the arsenate series

Y. Wang, Z. He, J. Ding, J. Cui, F. Wan, J. Li, X. Su and Y. Chu, J. Mater. Chem. C, 2025, Accepted Manuscript , DOI: 10.1039/D5TC00808E

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