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. Theoretically calculated analysis reveals that the π interactions and the significant polarization anisotropy of the P-P bond are critical factors contributing to the enhancement of NLO performances. The present study uncovers the pivotal significance of P-P bond in structural design and NLO properties optimization, and delineates a clear research direction for the extensive advancement of phosphides NLO materials.
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Pei et al. (2025) studied this question.
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