KGdSiSe₄ and KGdGeSe₄: two rare earth-based selenides with wide bandgaps and large nonlinear optical responses.

Authors

Zhenglong Li, Guansong Zheng, Chen Bai, Leyan Nian, Shilie Pan, Junjie Li

Published in

Dalton transactions (Cambridge, England : 2003). Sep 28, 2026. Epub Sep 28, 2026.

Abstract

Two new rare earth (RE) metal selenides KGdSiSe₄ and KGdGeSe₄ were synthesized by high-temperature solid-state reactions and structurally characterized by single-crystal X-ray diffraction. Both compounds crystallize in the noncentrosymmetric monoclinic P2₁ space group and feature layered anionic frameworks composed of NLO-active [GdSe₇] polyhedra and [Si/GeSe₄] tetrahedra. Optical measurements reveal strong second-harmonic generation (SHG) responses of approximately 1.1 × AGS for KGdGeSe₄ and 0.8 × AgGaS₂ (AGS) for KGdSiSe₄. Notably, KGdSiSe₄ exhibits a wide band gap (E_g) of 3.13 eV, which achieves a desirable balance for a promising infrared nonlinear optical (IR NLO) candidate. Theoretical calculations reveal that both the E_g and SHG responses mainly originate from the synergistic contributions of [Si/GeSe₄] tetrahedra and [GdSe₇] polyhedral units. The results demonstrate that alkali-metal RE metal selenides represent a promising platform for developing advanced IR NLO materials with balanced E_g and SHG performances.

PMID:
42803766
Bibliographic data and abstract were imported from PubMed on 28 Sep 2026.

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