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SnCl2[SC(NH2)2]: lone-pair and hydrogen-bonding triggered chromophore assembling for dual optical optimization
Xing-Yu Bi1, Yu-Ting Gao2, Chen-Yuan Ma1
1College of Physics and Astronomy, China West Normal University, Nanchong 637002, China. dmh@cwnu.edu.cn.
None:
Designing birefringent crystals with a wide bandgap presents significant challenges, especially within chalcogenide systems. Herein, motivated by the high structural anisotropy of thiourea, along with the ultraviolet compatibility and birefringence activity of halogenated tin(II)-based anionic groups, a molecular crystal-SnCl2[SC(NH2)2] has been screened out from crystal database. SnCl2[SC(NH2)2] was characterized by a bench-shaped molecular structure, which is formed by the sharing of a sulfur anion between a distorted SnCl2S trigonal pyramid and a planar π-conjugated thiourea unit. Through the synergistic interactions among multiple functional groups and the auxiliary regulation of hydrogen bonds, SnCl2[SC(NH2)2] succeeded in breaking the "3 eV wall" with a bandgap of 3.362 eV and achieved a large birefringence of 0.20@546 nm, demonstrating a facile design strategy for the development of chalcogenides with dual optical enhancement.
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