Deep-Ultraviolet Nonlinear Optical van der Waals Beryllium Borates
Deep-Ultraviolet Nonlinear Optical van der Waals Beryllium Borates
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深紫外非线性光学范德华硼酸铍
DOI：
10.1002/anie.202105789
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发表时间：
2021
影响因子：
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通讯作者：
Bing Huang
中科院分区：
文献类型：
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作者：
Lei Kang;Pifu Gong;Zheshuai Lin;Bing Huang
货车（vdW）深紫外（DUV）非线性光学（NLO）材料具有将DUV NLO应用扩展到二维的巨大潜力，但它们在自然界中很少见。在这项研究中，我们提出了一种设计原理，通过从KBe 2BO 3F 2（KBBF）中的非vdW（BO 3）-（BeO 3F）层到硼氢化铍Be 2BO 5 H3（BBH）中的vdW（BO 3）-（BeO 4 H）层和偏硼酸铍BeB 2 O 4（BEBO）中的vdW（BO 4）-（BeO 4）层的结构演变来实现vdW DUV NLO材料。基于第一性原理计算，BBH和BEBO的基本NLO特性表明，这两个系统可以实现平衡的DUV NLO性能。重要的是，BBH是一种自然界中存在的分层材料，可以在177.3/193.7 nm DUV激光器中实现可用的DUV相位匹配输出，具有强二次谐波产生（SHG），这与KBBF几乎相同。 值得注意的是，BEBO显示出出色的DUV SHG能力和比KBBF更短的相位匹配波长。因此，新发现的vdW BBH和BEBO一旦得到实验验证，将为研究三维和二维深紫外非线性光学效应提供一个理想的平台。
Van‐der‐Waals (vdW) deep‐ultraviolet (DUV) nonlinear‐optical (NLO) materials hold great potential to extend DUV NLO applications to two dimensions, but they are rare in nature. In this study, we propose a design principle to realize vdW DUV NLO materials via structural evolution from the non‐vdW (BO3)‐(BeO3F) layers in KBe2BO3F2(KBBF) to the vdW (BO3)‐(BeO4H) layers in berborite Be2BO5H3(BBH) and the vdW (BO4)‐(BeO4) layers in beryllium metaborate BeB2O4(BEBO). Based on first‐principles calculations, the fundamental NLO properties of BBH and BEBO demonstrate that a balanced DUV NLO performance can be achieved in these two systems. Importantly, BBH, a layered material existing in nature, can achieve an available DUV phase‐matched output with strong second harmonic generation (SHG) for 177.3/193.7 nm DUV lasers, which is almost identical to that of KBBF. Remarkably, BEBO shows an excellent DUV SHG capacity and an even shorter phase‐matching wavelength than KBBF. Therefore, the newly discovered vdW BBH and BEBO, once verified by experiments, could provide an ideal platform to study DUV NLO effects in three dimensions and two dimensions.