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 

机构地区：[1]MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing,Department of Applied Physics,School of Physics,Nanjing University of Science and Technology,210094 Nanjing,China

出　　处：《Precision Chemistry》2024年第6期239-244,共6页精准化学（英文）

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

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 exist.To discern the structure−spectroscopy relation,we performed a comprehensive first-principles study on the boron 1s edge XPS of fluorinated h-BN(F-BN)nanosheets.By 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 measurements.Our calculations affirmed the hypothesis that fluorination affects 1s BEs of all borons in theπ-conjugated system,opposing the transferability from h-BN to F-BN.Additionally,we observe that BE generally increases with higher fluorine concentration when both borons and nitrogens are nonexclusively fluorinated.These 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.

关 键 词：X-ray photoelectron spectroscopy Core-electron binding energy FLUORINATION Hexagonal boron nitride Cluster-periodic method Born-Oppenheimer molecular dynamics 

分 类 号：O62[理学—有机化学]