BaSbBS: a record-high-performance birefringent crystal identified by a target-driven closed-loop strategy.
Journal:
Chemical science
Published Date:
Jun 4, 2025
Abstract
Exploring infrared (IR) birefringent materials with both large birefringence (Δ) and wide band gaps ( ) is urgently demanded for high-power optoelectronic applications and has long been a tough challenge due to the intrinsic contradictory relationship between the two metrics. Herein, we developed a target-driven closed-loop framework in coupling with functional motif and crystal structure screening, deep learning assisted high-throughput optical property computation, targeted experiment and mechanism investigation, enabling efficient discovery of potential birefringent materials. Utilizing it, a batch of superior IR birefringent crystals containing planar [BS] and/or stereochemically active lone pair (SCALP) groups ([SbS], [SnS], ) were identified: six with huge birefringence (Δ > 1.0) and three with both large birefringence (Δ > 0.5) and wide band gaps ( > 3.5 eV). Remarkably, benefiting from a maximal synergy of [BS] and [SbS] motifs achieved by an optimal assembly of 1D [SbBS] chains, BaSbBS was highlighted and then validated experimentally as the most promising IR birefringent crystal, unlocking a record high birefringence in the wide-band-gap range (Δ = 0.95 & 2.70 eV). This work not only discovers new high-performance birefringent crystals but also offers a universal avenue for precise and efficient evaluation of optical functional materials.
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