Abstract
AbstractOver the last few decades, the development of each new nonlinear optical (NLO)‐active functional unit has led to the discoveries of a series of excellent NLO materials. In the present work, based on first‐principles studies, we identified a novel deep‐UV (DUV) NLO‐active functional unit, a non‐π‐conjugated group viz. (NH2SO3)−. By combining alkaline‐earth metals with (NH2SO3)− group, two DUV transparent NLO sulfamates, M(NH2SO3)2 (M=Sr, Ba) with superior optical properties including strong SHG responses (1.2 and 2.7 × KH2PO4 (KDP)), short UV cut‐off edge (<190 nm) and moderate birefringence (0.056@589.3 nm for Sr(NH2SO3)2) were successfully synthesized. Our work has provided not only two promising DUV transparent NLO crystals, but also an innovative non‐π‐conjugated unit for developing more DUV transparent NLO materials.
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