Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening

Abstract

Aiming to discover short-wavelength ultraviolet (UV) excellent nonlinear optical (NLO) materials, we used the first-principles high-throughput screening pipeline for hydroxyborate NLO materials. We systematically assessed over 222 non-centrosymmetric (NCS) compounds from 718 hydroxyborates in the Inorganic Crystal Structure Database (ICSD), employing screening criteria based on band gaps, the shortest phase-matching (PM) wavelengths, and second harmonic generation (SHG) coefficients. Three crystals are identified as promising short-wavelength UV NLO materials, with their PM SHG capacity extending to solar blind region (200-280 nm). Additionally, an investigation on the relationship among the birefringence, the dimensionality of the B−O/OH anionic framework, and the (A + OH)/B (where A represents metal cations) ratio was conducted on screened hydroxyborates to illuminate the exploration of hydroxyborates with desirable short PM wavelengths for NLO properties.