Prediction of Promising Deep Ultraviolet Nonlinear Optical Materials in the Li2O–B2O3 System,Chemistry of Materials

当前位置： X-MOL 学术 › Chem. Mater. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Prediction of Promising Deep Ultraviolet Nonlinear Optical Materials in the Li2O–B2O3 System
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-05-27 , DOI: 10.1021/acs.chemmater.3c00081
Yanting Wang ₁ , Evgenii Tikhonov ₁ , Haiyang Niu ₁

Affiliation

Deep ultraviolet (UV) nonlinear optical (NLO) materials are of intense interest owing to their broad technological applications from laser photolithography to semiconductor manufacturing, biomedicine, and attosecond pulse generation. To date, deep UV NLO materials are still scarce due to the multiple rigorous criteria that should be fulfilled. Using evolutionary crystal structure prediction combined with first-principles calculations, we systematically explored the pseudobinary Li₂O–B₂O₃ system and predicted twenty-four metastable structures in the Li₂O–B₂O₃ system. We found that four structures of LiBO₂, e.g., oC16, oP16-1, oP16-2, and mP16, are promising deep UV NLO crystals. Among them, oC16-LiBO₂, oP16-2-LiBO₂, and mP16-LiBO₂ exhibit significantly large SHG coefficients (>6 KDP), moderate birefringence (∼0.12@1064 nm), and suitable band gaps (∼7 eV). Importantly, the oC16-LiBO₂ structure is expected to be synthesized experimentally as its formation energy is lower than that of γ-LiBO₂.

中文翻译：

Li2O-B2O3 系统中有前途的深紫外非线性光学材料的预测

深紫外 (UV) 非线性光学 (NLO) 材料因其从激光光刻到半导体制造、生物医学和阿秒脉冲生成的广泛技术应用而备受关注。迄今为止，由于应满足多项严格的标准，深紫外 NLO 材料仍然稀缺。利用进化晶体结构预测结合第一性原理计算，我们系统地探索了伪二元Li ₂ O–B ₂ O _{3系统，并预测了Li}₂ O–B ₂ O ₃系统中的24个亚稳态结构。我们发现 LiBO ₂的四种结构，例如oC 16，oP 16-1、oP 16-2 和mP 16 是很有前途的深紫外 NLO 晶体。其中，oC 16-LiBO ₂、oP 16-2-LiBO ₂和mP 16-LiBO ₂表现出非常大的SHG系数（>6 KDP）、中等双折射（~0.12@1064 nm）和合适的带隙（~ 7电子伏特）。重要的是，oC 16-LiBO ₂结构有望通过实验合成，因为它的形成能低于γ-LiBO ₂。

更新日期：2023-05-27

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南