Global Impact and Balancing Act:Deciphering the Effect of Fluorination on B 1s Binding Energies in Fluorinated h‑BN Nanosheets

作     者：Yang Xiao Jun-Rong Zhang Sheng-Yu Wang Weijie Hua 

作者机构：MIIT Key Laboratory of Semiconductor Microstructure and Quantum SensingDepartment of Applied PhysicsSchool of PhysicsNanjing University of Science and Technology210094 NanjingChina 

出 版 物：《Precision Chemistry》 (精准化学（英文）)

年 卷 期：2024年第2卷第6期

页      面：239-244页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：support from the National Natural Science Foundation of China(Grant No.12274229)is greatly acknowledged 

主　　题：X-ray photoelectron spectroscopy Core-electron binding energy Fluorination Hexagonal boron nitride Cluster-periodic method Born-Oppenheimer molecular dynamics 

摘      要：X-ray photoelectron spectroscopy(XPS)is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride(h-BN).However,there is a lack of clear spectral interpretation,and seemingly conflicting measurements *** discern the structure−spectroscopy relation,we performed a comprehensive first-principles study on the boron 1s edge XPS of fluorinated h-BN(F-BN)*** gradually introducing 1−6 fluorine atoms into different boron or nitrogen sites,we created various F-BN structures with doping ratios ranging from 1 to 6%.Our calculations reveal that fluorines landed at boron or nitrogen sites exert competitive effects on the B 1s binding energies(BEs),leading to red or blue shifts in different *** calculations affirmed the hypothesis that fluorination affects 1s BEs of all borons in theπ-conjugated system,opposing the transferability from h-BN to ***,we observe that BE generally increases with higher fluorine concentration when both borons and nitrogens are nonexclusively *** findings provide critical insights into how fluorination affects boron’s 1s BEs,contributing to a better understanding of fluorination functionalization processes in h-BN and its potential applications in materials science.