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Introduction of the [B–O/F] Units Enhances the Band Gap and Birefringence from Na6Mg3B10O18F6 to K3NaB10O16F2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-07-26 , DOI: 10.1021/acs.inorgchem.3c01954
Bingliang Cheng 1, 2 , Wenjuan Ma 1 , Abudukadi Tudi 1, 2 , Changyou Liu 1 , Xifa Long 1, 2 , Yun Yang 1, 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2023-07-26 , DOI: 10.1021/acs.inorgchem.3c01954
Bingliang Cheng 1, 2 , Wenjuan Ma 1 , Abudukadi Tudi 1, 2 , Changyou Liu 1 , Xifa Long 1, 2 , Yun Yang 1, 2
Affiliation
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The borate family is the main source of deep-ultraviolet (DUV) birefringent crystals, and it has attracted a lot of attention due to versatile [B–O] basic units. Herein, two new borate-based compounds Na6Mg3B10O18F6 and K3NaB10O16F2 were discovered. Their fundamental building blocks are [B5O11] and [B5O10F] units, respectively. The calculated results showed that the band gap and birefringence of K3NaB10O16F2 (Eg = 6.93 eV, Δn = 0.047 at 1064 nm) are greater than those of Na6Mg3B10O18F6 (Eg = 5.40 eV, Δn = 0.039 at 1064 nm). Furthermore, the effects of [B–O/F] units on band gap and birefringence were analyzed by the charge-transfer model and response electron distribution anisotropy method. The results show that introducing the [B–O/F] units can improve the band gap and birefringence. These findings will boost the exploration of DUV birefringent opticals.
中文翻译：
[B–O/F]单元的引入增强了带隙和双折射，从Na6Mg3B10O18F6到K3NaB10O16F2
硼酸盐家族是深紫外（DUV）双折射晶体的主要来源，由于其多功能的[B-O]基本单元而引起了广泛的关注。在此，发现了两种新的硼酸盐基化合物Na 6 Mg 3 B 10 O 18 F 6和K 3 NaB 10 O 16 F 2 。它们的基本结构单元分别是[B 5 O 11 ]和[B 5 O 10 F]单元。计算结果表明，K 3 NaB 10 O 16 F 2 ( E g = 6.93 eV，Δ n = 0.047 at 1064 nm)的带隙和双折射率均大于Na 6 Mg 3 B 10 O 18 F 6 ( E g = 5.40 eV，Δ n = 0.039 (1064 nm)。此外，通过电荷转移模型和响应电子分布各向异性方法分析了[B-O/F]单元对带隙和双折射的影响。结果表明，引入[B–O/F]单元可以改善带隙和双折射。这些发现将推动深紫外双折射光学的探索。
更新日期：2023-07-26
中文翻译：
[B–O/F]单元的引入增强了带隙和双折射，从Na6Mg3B10O18F6到K3NaB10O16F2
硼酸盐家族是深紫外（DUV）双折射晶体的主要来源，由于其多功能的[B-O]基本单元而引起了广泛的关注。在此，发现了两种新的硼酸盐基化合物Na 6 Mg 3 B 10 O 18 F 6和K 3 NaB 10 O 16 F 2 。它们的基本结构单元分别是[B 5 O 11 ]和[B 5 O 10 F]单元。计算结果表明，K 3 NaB 10 O 16 F 2 ( E g = 6.93 eV，Δ n = 0.047 at 1064 nm)的带隙和双折射率均大于Na 6 Mg 3 B 10 O 18 F 6 ( E g = 5.40 eV，Δ n = 0.039 (1064 nm)。此外，通过电荷转移模型和响应电子分布各向异性方法分析了[B-O/F]单元对带隙和双折射的影响。结果表明，引入[B–O/F]单元可以改善带隙和双折射。这些发现将推动深紫外双折射光学的探索。
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