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Balanced Second-Order Nonlinear Optical Properties of Adducts CHI3·(S8)3 and AsI3·(S8)3: A Systematic Survey
Zhen-Tao Lu1, Zong-Dong Sun1, Yang Chi1
1School of Chemistry and Chemical Engineering , Yangzhou University , Yangzhou , Jiangsu 225002 , P. R. China.
Abstract:
Two isostructural adducts CHI3·(S8)3 (1) and AsI3·(S8)3 (2) are synthesized by a simple solution method. Both of them crystallize in noncentrosymmetric R3 m, featuring van der Waals interaction linked CHI3 tetrahedra or SbI3 trigonal pyramids with crown-like S8 molecules. Both 1 and 2 show strong SHG responses and phase matchability under either 1.064 or 2.1 μm. The results of DFT calculations indicate that the electron transfer happens from S-3p to I-5p orbitals, and both of them demonstrate indirect band gaps. The NLO effects of 1 and 2 are almost fully contributed from the CHI3 or AsI3 units. Compared with AgGaS2, their powder laser damage thresholds are ca. 15 and 51 times higher.
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