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

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