LAUSR

Deep-ultraviolet (DUV) nonlinear optical (NLO) crystal is indispensable in current DUV all-solid-state laser technology, which is the key device to generate DUV light by frequency conversion. Due to stringent criteria, DUV NLO crystals are scarce and their discovery faces a big challenge. Although KBe 2 BO 3 F 2 (KBBF) is already excellent for current uses, the development of DUV science requires the materials with shorter output wavelengths and larger NLO effects, so as to meet the needs of DUV lasers with higher precision and higher power. Therefore, how to efficiently design DUV NLO materials has always been the core issue in NLO materials science. Looking back on the development of NLO materials, it turns out that theoretical modeling and simulation is an effective and efficient method, not only for mechanism understandings, but also for experimental exploration. In this article, in order to accelerate the process of DUV materials discovery, we summarize and propose a powerful computeraided modeling system and design blueprint that can be used to evaluate the DUV NLO performance in a faster way than pure experiments. With this in hand, we enrich the understanding of NLO structure-property correlation, and systematically prospect the DUV NLO properties on the basis of many existing and designed structures according to different structural types and chemical compositions. Seven novel structures are predicted for the first time to exhibit potential DUV NLO capabilities. All the results enable us to believe that the computer-aided modeling blueprint will play an important role in the exploration of new DUV NLO crystals. 深紫外非线性光学晶体在当前深紫外全固态激光技术中是不可或缺的, 它是通过频率转换产生深紫外相干光的核心元件. 由于严苛的性能标准, 深紫外非线性光学晶体非常稀少, 其新型材料的发现面临巨大挑战. 尽管KBe 2 BO 3 F 2 (KBBF)晶体对于许多当前的用途已经非常出色, 但是深紫外科学的发展需要深紫外非线性光学晶体具有更短的输出波长和更大的倍频效应, 以满足更高精度和更高功率的深紫外激光需求. 因此, 如何有效地设计深紫外非线性光学晶体一直是非线性材料科学领域的一个核心问题. 回顾非线性材料的发展, 理论设计和模拟对非线性光学机理的理解和非线性材料的探索都是一种有效且高效的方案. 为了进一步加速深紫外非线性材料的探索进程, 在本文中, 我们总结并提出了一套功能全面的计算机辅助建模系统和设计蓝图, 该系统可用于高效且严格地评估候选材料的深紫外非线性光学性能. 依靠此建模系统, 我们不仅可以丰富对非线性光学结构与性能关系的理解, 而且能够从许多已知的和设计的结构出发, 根据不同的结构类型和化学组分, 系统研究其深紫外非线性光学的具体特性. 基于此设计蓝图, 我们总结了二十多种可能的深紫外非线性光学晶体结构, 并首次预言了能够呈现出潜在的深紫外非线性光学性能的七种新颖结构. 我们相信, 这套计算机辅助建模系统和设计蓝图将会在探索新型深紫外非线性光学材料的进程中发挥重要作用.