碱土金属
材料科学
硫系化合物
带隙
极化率
金属
红外线的
Crystal(编程语言)
非线性光学
晶体结构
光电子学
结晶学
冶金
光学
非线性系统
物理
分子
化学
有机化学
程序设计语言
量子力学
计算机科学
作者
Jiale Chen,Yujie Zhang,Hongping Wu,Zhanggui Hu,Jing Wang,Yicheng Wu,Hongwei Yu
标识
DOI:10.1002/adom.202202147
摘要
Abstract Infrared nonlinear optical (IR NLO) crystals are of quite significance in the development of laser technology, yet rationally designing new IR NLO crystal that can satisfy all the property requirements is still a great challenge owing to the incompatibility between large second harmonic generation (SHG) response and wide band gap. Herein, taking AgGaS 2 (AGS) as the template and using highly electropositive alkaline‐earth metal cations substituting Ag + cations, the first examples of double alkaline‐earth (Ae) metal chalcogenide IR NLO crystals, AeMg 6 Ga 6 S 16 (Ae = Ca, Sr, Ba), are successfully designed and synthesized. Structurally, they possess stable [Mg/GaS] ∞ open frameworks, which can accommodate a wide range of cations from the small size of Ca 2+ to large Ba 2+ cations and all of the resulting compounds melt congruently. More importantly, these materials achieve the optimal balance among the critical performance parameters, including the strong SHG response (≈0.7–0.8 × AGS) and wide band gap ( E g = 3.50–3.54 eV). Theoretical calculations and structure analysis reveal that their superior NLO properties can be attributed to the synergistic contribution of the polarizable MgS 6 and GaS 4 groups.
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