First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers

Su, Gregory M.; Patel, Shrayesh N.; Pemmaraju, C. D.; Prendergast, David; Chabinyc, Michael L.

doi:10.1021/acs.jpcc.7b01353

Title: First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers

Journal Article · Thu Apr 20 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b01353· OSTI ID:1409549

Su, Gregory M.;

;

^[1]; Prendergast, David ^[1];

The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

The electronic structure and molecular orientation of semiconducting polymers in thin films determine their ability to transport charge. Methods based on near-edge X-ray absorption fine structure (NEXAFS) spectroscopy can be used to probe both the electronic structure and microstructure of semiconducting polymers in both crystalline and amorphous films. However, it can be challenging to interpret NEXAFS spectra on the basis of experimental data alone, and accurate, predictive calculations are needed to complement experiments. Here, we show that first-principles density functional theory (DFT) can be used to model NEXAFS spectra of semiconducting polymers and to identify the nature of transitions in complicated NEXAFS spectra. Core-level X-ray absorption spectra of a set of semiconducting polymers were calculated using the excited electron and core-hole (XCH) approach based on constrained-occupancy DFT. A comparison of calculations on model oligomers and periodic structures with experimental data revealed the requirements for accurate prediction of NEXAFS spectra of both conjugated homopolymers and donor–acceptor polymers. The NEXAFS spectra predicted by the XCH approach were applied to study molecular orientation in donor–acceptor polymers using experimental spectra and revealed the complexity of using carbon edge spectra in systems with large monomeric units. The XCH approach has sufficient accuracy in predicting experimental NEXAFS spectra of polymers that it should be considered for design and analysis of measurements using soft X-ray techniques, such as resonant soft X-ray scattering and scanning transmission X-ray microscopy.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Workforce Development for Teachers and Scientists (WDTS)

DOE Contract Number:: SC0012704

OSTI ID:: 1409549

Report Number(s):: BNL-114601-2017-JA

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 17; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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