Local structures of nitrogen doped graphdiynes determined by computational X-ray spectroscopy

• Nitrogen doping is an important method to modulate electronic structure of two-dimensional carbon materials. The properties of the doped systems are heavily dependent on the local structure of nitrogen dopants involved, which are often determined by experimental X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) at the nitrogen K-edge. In the present work, the N1s XPS and NEXAFS spectra of nitrogen-doped graphdiynes have been accurately calculated at the density functional theory level. Five representative nitrogen-dopants in graphdiynes, namely [pyridinic, amino, graphitic, and two sp-hybridized N (sp-N-1 and sp-N-2) local structures], are fully examined, from which all experimental features could be correctly assigned. The calculated results can be used to determine the ratio of different nitrogen dopants in graphdiyne at different elevated temperatures reported in previous experiments. Our findings provide the basic references for structure determination of nitrogen doped graphdiyne and new understanding of the underlying structure-property relationships.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Density functional calculation

Graphdiyne

Near-edge X-ray absorption fine-structure spectroscopy

Nitrogen-doping

X-ray photoelectron spectroscopy

Computation theory

Density functional theory

Doping (additives)

Electronic structure

Photoelectron spectroscopy

Photoelectrons

Photons

X ray absorption

X ray absorption near edge structure spectroscopy

X ray photoelectron spectroscopy

Elevated temperature

Local structure

Near edge x ray absorption fine structure

Structure determination

Structure property relationships

X ray photoelectron spectra

Nitrogen

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