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The quantitative evaluation of the carbon hybridization state by X-rayphotoelectron spectroscopy (XPS) has been a surface-analysis problem for thelast three decades due to the challenges associated with the unambiguousidentification of the characteristic binding energy values for sp$^2$ andsp$^3$-bonded carbon. While the sp$^2$ binding energy is well established,there is disagreement for the sp$^3$ value in the literature. Here, we computethe binding energy values for model structures of pure and doped-diamond usingdensity functional theory. The simulation results indicate that the largeband-gap of diamond allows defects to pin the Fermi level, which results inlarge variations of the C(1s) core electron energies for sp$^3$-bonded carbon,in agreement with the broad range of experimental C(1s) binding energy valuesfor sp$^3$ carbon reported in the literature. Fermi level pinning by boron isdemonstrated by experimental C(1s) binding energies of highly B-dopedultrananocrystalline diamond that are in good agreement to simulations.

Fermi level pinning by defects can explain the large reported carbon 1s binding energy variations in diamond