B‑Doped Graphdiynes and Several of Their Corresponding\nOxides: A Theoretical Study by X‑ray Spectra

Boron\ndoping can significantly improve the electronic structure\nand physical and chemical properties of graphdiyne (GDY), which also\nexpands its application prospects in photoelectricity, catalysis,\nand biology. The accurate configurations characterization of B-doped\ngraphdiyne (B-GDY) has not been achieved due to insufficient experimental\nand theoretical research. The current work involves the simulation\nof the geometries of 11 typical B-GDY and B-doped graphdiyne oxides\n[B(O)-GDY] as well as a pristine GDY, along with their X-ray photoelectron\n(XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra\nat the density functional theory (DFT) level. The boron and carbon\nspectra for various bonding types were theoretically imitated to assess\nthe spectral contributions. Calculated outcomes indicate that there\nis a noticeable dependence of the NEXAFS spectra on the local structure.\nThe simulated XPS spectra provide precise assignments and an extra\nsupplement to the spectra peaks, in addition to the position and general\npeak forms of simulated spectral peaks matching the experimental spectra\nfairly well. The combination of XPS and NEXAFS spectra can give useful\ninformation for identifying typical B-GDY and B(O)-GDY molecules.\nThis paper offers a comprehensive structure–spectrum relationship\nof B-GDY and its oxides as well as a further theoretical prediction\nand guidance for experimental synthesis, which is helpful to solve\nthe challenging issue of identification of B-doped carbon-based materials.