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Updated: Feb 1, 2026

Harmonic Nanoparticles for Regenerative Research
Published on: May 1, 2014
Pb2GaF2(SeO3)2Cl: Band Engineering Strategy by Aliovalent Substitution for Enlarging Bandgap while Keeping Strong
Fengguang You1,2, Fei Liang1,2, Qian Huang3
1Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190 , China.
Abstract:
Wide bandgap and strong second-order generation (SHG) effect are two crucial but contradictory conditions for practical nonlinear optical (NLO) materials. Herein, a new NLO crystal Pb2GaF2(SeO3)2Cl (I) containing novel functional (GaO3F3)6- octahedra is designed and synthesized by a rational band engineering strategy with aliovalent substitution. Benefiting from the removal of transition metal cations and the introduction of bridged F anions, I exhibits the widest bandgap among all reported phase-matchable NLO selenites. Meanwhile, a strong SHG response more than 4.5 times of KH2PO4 (KDP) is maintained. The dominate role of the (GaO3F3)6- groups to the enlarged bandgap in I are elucidated by first-principles studies.
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