RE(HSeO3)(SeO3)(H2O)·(H2O) (RE = Y, Gd): Two Rare-Earth Selenite Nonlinear Optical Crystals with Wide Band Gaps

The band gap is one of the significant parameters for nonlinear optical (NLO) materials, which is the key factor in their application band in laser technology. This study reports the synthesis of two rare-earth selenite NLO crystals, namely, RE(HSeO3)(SeO3)(H2O)·(H2O) (RE = Y, Gd), utilizing the hydrothermal technique. The two compounds are isostructural, and both belong to the orthorhombic chiral space group of P212121 and possess three-dimensional structures consisting of two-dimensional rare-earth selenite layers connected by hydrogen bonds (O–H··O). These two compounds exhibit a moderate second harmonic generation intensity of 0.5/0.8 × KDP and wide energy band gaps reaching 4.8 eV. Comprehensive density functional theory analyses based on first-principles were carried out to unravel the relationship between the structural and corresponding properties. This work provides an approach for band gap enlargement in rare-earth selenite systems and is beneficial to the design of future NLO materials.