带隙
紫外线
非线性光学
双折射
非线性系统
材料科学
光电子学
波长
光学
物理
量子力学
作者
Rong Yang,E. V. Tikhonov,Congwei Xie,Shilie Pan,Zhihua Yang
标识
DOI:10.1021/acs.jpcc.1c06003
摘要
The exploration of new nonlinear optical (NLO) materials which can realize the balance between deep-ultraviolet (UV) transparency and large NLO response is still urgently needed owing to their ability in extending the limited laser wavelengths. With the dominant characteristics of anionic groups to promote NLO properties, the investigation into the functional modules formed by anionic groups can be tried to design new materials. Here, we study the general mechanism of oxygen anions in different coordination environments on band gap and optical properties in typical borates. Furthermore, we rationally designed a new kinetically stable structure K3B6O10BeF3 via modulating the coordination of oxygen. K3B6O10BeF3 is capable of achieving deep-UV transparency with short absorption edge below 180 nm (>6.89 eV). The main second harmonic generation coefficient in the effective coefficient is about 2.4 times that of the UV benchmark KH2PO4 (KDP), which indicates that K3B6O10BeF3 can realize the balance between a large band gap and strong NLO response. The birefringence is 0.063@1064 nm, which brings a very short phase matching wavelength about 203 nm. It is expected that this work will shed useful light on proceeding to explore the mechanism of tuning the band gap and NLO properties on the atomic scale and future design of UV/deep-UV NLO functional materials.
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