Prediction of New Functional Fluorooxoborates with Expected Anionic Framework:A Case of CaB_(3)O_(5)F  

作　　者：Ke-Wang Zhang Wen-Qi Jin Ke Li Abudukadi Tudi Lin-Lin Liu Cong-Wei Xie Yu Xie 张渴望;靳文琪;李珂;阿布都卡地·吐地;刘林林;谢聪伟;谢禹(Research Center for Crystal Materials,CAS Key Laboratory of Functional Materials and Devices for Special Environmental Conditions,Xinjiang Key Laboratory of Functional Crystal Materials,Xinjiang Technical Institute of Physics&Chemistry,CAS,Urumqi 830011,China;Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China;Key Laboratory of Materials Simulation Methods&Software of Ministry of Education,International Center of Future Science,Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education),College of Physics,Jilin University,Changchun 130012,China)

机构地区：[1]Research Center for Crystal Materials,CAS Key Laboratory of Functional Materials and Devices for Special Environmental Conditions,Xinjiang Key Laboratory of Functional Crystal Materials,Xinjiang Technical Institute of Physics&Chemistry,CAS,Urumqi 830011,China [2]Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China [3]Key Laboratory of Materials Simulation Methods&Software of Ministry of Education,International Center of Future Science,Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education),College of Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics Letters》2025年第3期85-92,共8页中国物理快报(英文版)

基　　金：supported by the National Natural Science Foundation of China(Grant No.52403305);the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB0880000);Tianchi Talent Program of Xinjiang Uygur Autonomous Region(Grant No.2024000068);Postdoctoral Fellow-ship Program(Grade C)(Grant No.GZC20232959)。

摘　　要：The prediction of new fluorooxoborates as ultraviolet(UV)/deep ultraviolet(DUV)opto-electronic functional materials from a largely unexplored chemical space is a challenging task.It has been suggested that the anionic frameworks formed by B–O and B–O–F units significantly determine the physical properties of fluorooxoborates.Therefore,the rational design of anionic frameworks could facilitate the materials discovery process.Herein,we propose that a candidate anionic framework can be efficiently derived from an existing one by slightly altering its oxygen content.Following this idea,we hypothesized the existence of a 1D[B_(3)O_(5)F]_(∞)chain from the wellknown 2D[B_(6)O_(9)F_(2_)]_(∞)layer.Accordingly,seven CaB_(3)O_(5)F structures with the expected anionic framework were successfully predicted.First-principles calculations show that all these structures have potential in the UV/DUV birefringent or nonlinear optical(NLO)material field,indicating that the 1D[B_(3)O_(5)F]_(∞)chain is indeed a promising anionic framework for achieving UV/DUV birefringent and NLO performance.

关 键 词：process. BORATE ANIONIC 

分 类 号：O62[理学—有机化学]