材料科学
卤化物
四面体
红外线的
双折射
带隙
维数之咒
二次谐波产生
光电子学
价(化学)
激光器
光学
结晶学
无机化学
计算机科学
物理
化学
机器学习
量子力学
作者
Qi Wu,Can Yang,Xian Liu,Jie Ma,Fei Liang,Yeshuang Du
标识
DOI:10.1016/j.mtphys.2021.100569
摘要
Structural dimensionality makes a crucial role in determining electron distribution and corresponding macroscopic optical properties of crystals. Here, we present a new quasi-one-dimensional (1D) halide polymorph NH4HgBr3·H2O (NHB), containing parallel 1D (HgBr3)- chain built from condensed and aligned (HgBr4)2- tetrahedron. The decreased dimensionality reduces the extent of orbital overlap in various directions and leads to band-gap widening. In addition, the quasi-1D structure of NHB results in the high density of states at top valence band and yield a large second harmonic generation (SHG) response (28 × KDP), high laser induced damage threshold (LIDT) (52.7 × AGS), and large birefringence value ([email protected]), concurrently. Combining its scalable preparation in solution, NHB is a potential infrared nonlinear optical (NLO) candidate for practical applications. This work demonstrates a successful material design case in halide crystals and highlights dimensionality control as a good strategy in designing better NLO materials.
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