Li3AlSiO5: the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure

Physical Chemistry Chemical Physics : PCCP
Xinglong ChenShilie Pan

Abstract

Deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals play a crucial role in modern laser frequency conversion technology. Traditionally, the exploration of deep-UV NLO crystals is mainly focused on borates, while, the use of phosphates recently opened up a novel and promising non-boron pathway for designing new deep-UV NLO crystals. Extending this pathway to aluminosilicates led to the discovery of Li3AlSiO5, the first NLO crystal in this system. It crystallizes in the polar space group Pna21 (no. 33) with a quaternary diamond-like structure composed of LiO4, AlO4 and SiO4 tetrahedral groups. The compound exhibits a deep-UV cut-off edge below 190 nm and is phase matchable with moderate powder second harmonic generation (SHG) intensity (0.8KH2PO4). The band gap calculated using PBE0 is 7.29 eV, indicating that the cut-off edge of the Li3AlSiO5 crystal can be down to 170 nm. In addition, the compound is nonhygroscopic and thermally stable up to ∼1472 K. These results suggest that Li3AlSiO5 is a potential deep-UV NLO crystal. First-principles studies were performed to elucidate the structure-property relationship of Li3AlSiO5.

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Citations

Jun 3, 2017·Chemistry : a European Journal·Lili LiuShilie Pan
Sep 26, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Kui WuShilie Pan
Sep 22, 2020·Chemistry, an Asian Journal·Xinglong Chen, Kang Min Ok
Nov 25, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Wenyao ZhangShilie Pan
Oct 10, 2018·Inorganic Chemistry·Yaoguo ShenJunhua Luo
Mar 24, 2020·Journal of the American Chemical Society·Qingran DingJunhua Luo

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