Pb2 BO3 Cl: A Tailor-Made Polar Lead Borate Chloride with Very Strong Second Harmonic Generation

Abstract

A meticulously designed, polar, non-centrosymmetric lead borate chloride, Pb2 BO3 Cl, was synthesized using KBe2 BO3 F2 (KBBF) as a model. Single-crystal X-ray diffraction revealed that the structure of Pb2 BO3 Cl consists of cationic [Pb2 (BO3 )](+) honeycomb layers and Cl(-) anions. Powder second harmonic generation (SHG) measurements on graded polycrystalline Pb2 BO3 Cl indicated that the title compound is phase-matchable (type I) and exhibits a remarkably strong SHG response, which is approximately nine times stronger than that of potassium dihydrogen phosphate, and the largest efficiency observed in materials with structures similar to KBBF. Further characterization suggested that the compound melts congruently at high temperature and has a wide transparency window from the near-UV to the mid-IR region.

Keywords: X-ray diffraction; crystal engineering; lead borate chloride; nonlinear optical properties; second harmonic generation.