Computational XAS for Organic Donor Molecules
Title: Computational XAS for Organic Donor Molecules
SNIC Project: SNIC 2018/7-13
Project Type: SNIC Small Compute
Principal Investigator: Iulia Brumboiu <>
Affiliation: Kungliga Tekniska högskolan
Duration: 2018-12-03 – 2021-01-01
Classification: 10407


X-ray absorption spectroscopy (XAS) is an important characterization tool which can provide information on the unoccupied electronic structure of molecules and solids. Because XAS spectra are sensitive to the local chemical environment, they can be used to fingerprint specific chemical modifications. In the case of organic photovoltaics, where one of the current problems is device stability, XAS may be used to to determine the photodegradation mechanisms which lead to losses of device efficiency. The way this may achieved is by comparing pristine and photodegraded experimental spectra to computed results of the pristine materials and the chemically modified products. The aim of this project is to compute XAS spectra of several organic molecules with applications in photovoltaics at different levels of theory (DFT, TD-DFT, and CVS-ADC). The methods will be applied to donor molecules, such as derivatives of triphenylamine (TPA) and poly-3-hexylthiophene (P3HT) chains of increasing size, alongside corresponding possible photodegradation final products.