文章信息/Info

Title:

Molecular Design for Ultraviolet Nonlinear Optical Crystals

作者:

林哲帥; 吳以成

北京人工晶體研究發展中心，中科院功能晶體與激光技術重點實驗室，中國科學院理化技術研究所，北京 100190，中國

Author(s):

LIN Zheshuai;  WU Yicheng

Beijing Center for Crystal R&D, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China

關鍵詞:

紫外非線性光學晶體; 分子設計; 構效關系; 陰離子基團理論與第一性原理方法

DOI:

10.7502/j.issn.1674-3962.2015.04.01

文獻標志碼:

A

摘要:

紫外非線性光學晶體對全固態激光器的發展起著舉足輕重的作用。對性能優秀的紫外非線性光學晶體的探索是光電功能材料領域的研究熱點。如何在種類繁多的晶體材料中高效地搜索并獲得結構優化的紫外非線性光學晶體，是當前此領域研究的關鍵性問題。本文對非線性光學材料構效關系研究的發展歷史進行了回顧，重點介紹了陰離子基團理論以及第一性原理方法在新型紫外非線性光學材料探索中的重要應用。這些材料計算模擬方法能夠較準確地預測紫外非線性光學晶體的關鍵光學參數，并定量和直觀地分析其與晶體結構特征之間的內在關系。理論模擬與結構搜索、化學合成、粉末倍頻效應測試、單晶生長等實驗手段緊密結合，組成了快速高效的非線性光學材料分子設計專家系統。通過具體的科研數據及成果顯示，這一基于分子工程學基礎上的專家系統的發展和完善，將能加快研究步伐，提升非線性光學晶體的自主創新水平。

Abstract:

Ultraviolet (UV) nonlinear optical (NLO) crystals play crucial role in the applications of the all-solid-state lasers. Exploration on the UV NLO crystals with superior performance is a research hotspot in optoelectronic functional materials, so the key point is how to efficiently find the suitable candidates with optimized structural features. In this work, we review the research history of the structure-property relation in UV NLOcrystals, especially focusing on the important roles of anionic group theory and first-principles theory in this topic. These two materials simulatedmethods can not only accurately predict the key optical properties in UV NLO crystals, but also quantitatively andintuitively elucidate the intrinsic relation between property and structure. The strong synergies among materials simulations, target structure searching, compound synthesis, powder NLO test and single crystal growthresult in the construction of a molecular design system for the UV NLO crystals. The development of this system maysignificantly improve the research efficiency and greatly prompt the innovation capability on the NLO crystals in China.