PbSiOCl and PbCaSiO: Two Ultraviolet Nonlinear Optical Materials Exhibit a Moderate Second Harmonic Generation Response.

Finding novel efficient nonlinear optical materials with large second-order nonlinearity for the UV spectral range remains a formidable challenge, especially for silicate systems. Using a high-temperature solid reaction in a tight vacuum environment, two ultraviolet nonlinear optical materials with a moderate second harmonic generation (SHG) response have been created: PbSiOC and PbCaSiO. The SHG values they computed are roughly 2.4 and 3.5 times higher than those of KHPO (KDP). This study reports on PbSiOC and PbCaSiO syntheses, crystal structures, and optical characteristics. In addition, the relationship between electronic structure and optical properties was clarified by first-principles theoretical computations.