Peak Broadening in Photoelectron Spectroscopy of Amorphous Polymers: The Leading Role of the Electrostatic Landscape.

The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, the finite lifetime of the hole state, and solid-state effects. Here, for the first time, we set up a computational protocol to assess the peak broadening induced for both core and valence levels by solid-state effects in four amorphous polymers by using a combination of density functional theory, many-body perturbation theory, and classical polarizable embedding. We show that intrinsic local inhomogeneities in the electrostatic environment induce a Gaussian broadening of 0.

Modeling X-ray Photoelectron Spectroscopy of Macromolecules Using .

We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the method. Single-shot () is a promising technique to compute accurate core-electron binding energies (BEs). However, its application to large molecules is still unfeasible.