ArticleStructural dynamics (Melville, N.Y.)2019
Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy.
Article in Structural dynamics (Melville, N.Y.), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 16 citations in OpenAlex.
- Ultra-Fast Charge Transfer in P3HT Composites Using the Core Hole Clock Technique.Nanomaterials (Basel, Switzerland) · 2025Review
- Toward ultrafast soft x-ray spectroscopy of organic photovoltaic devices.Structural dynamics (Melville, N.Y.) · 2024Article
- Article
- A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation.Structural dynamics (Melville, N.Y.) · 2023Article
- Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer throughStructural dynamics (Melville, N.Y.) · 2021Article
- Simulation of time-resolved x-ray absorption spectroscopy of ultrafast dynamics in particle-hole-excited 4-(2-thienyl)-2,1,3-benzothiadiazole.Structural dynamics (Melville, N.Y.) · 2020Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 2 countries.
Funding
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Abstract
Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics. Ongoing developments in ultrafast pump-probe techniques such as time-resolved X-ray absorption spectroscopy, using an X-ray free electron laser in combination with an ultraviolet femtosecond laser, present desirable probes of coupled electronic and nuclear dynamics. In this work, we investigate the charge transfer dynamics of a donor-acceptor pair, which is widely used as a building block in low bandgap block copolymers for organic photovoltaics. We simulate the dynamics of the benzothiadiazole-thiophene molecule upon photoionization with a vacuum ultraviolet (VUV) pulse and study the potential of probing the subsequent charge dynamics using time-resolved X-ray absorption spectroscopy. The photoinduced dynamics are calculated using on-the-fly nonadiabatic molecular dynamics simulations based on Tully's Fewest Switches Surface Hopping approach. We calculate the X-ray absorption spectrum as a function of time after ionization at the Hartree-Fock level. The changes in the time-resolved X-ray absorption spectrum at the sulfur
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