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Proceedings Paper

Exploring the time-scale of photo-initiated interfacial electron transfer through first-principles interpretation of ultrafast X-ray spectroscopy (Presentation Recording)
Author(s): David Prendergast; Sri Chaitanya Das Pemmaraju
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Paper Abstract

With the advent of X-ray free electron lasers and table-top high-harmonic-generation X-ray sources, we can now explore changes in electronic structure on ultrafast time scales -- at or less than 1ps. Transient X-ray spectroscopy of this kind provides a direct probe of relevant electronic levels related to photoinitiated processes and associated interfacial electron transfer as the initial step in solar energy conversion. However, the interpretation of such spectra is typically fraught with difficulty, especially since we rarely have access to spectral standards for nonequilibrium states. To this end, direct first-principles simulations of X-ray absorption spectra can provide the necessary connection between measurements and reliable models of the atomic and electronic structure. We present examples of modeling excited states of materials interfaces relevant to solar harvesting and their corresponding X-ray spectra in either photoemission or absorption modalities. In this way, we can establish particular electron transfer mechanisms to reveal detailed working principles of materials systems in solar applications and provide insight for improved efficiency.

Paper Details

Date Published: 5 October 2015
PDF: 1 pages
Proc. SPIE 9560, Solar Hydrogen and Nanotechnology X, 95600P (5 October 2015); doi: 10.1117/12.2190444
Show Author Affiliations
David Prendergast, Lawrence Berkeley National Lab. (United States)
Sri Chaitanya Das Pemmaraju, Lawrence Berkeley National Lab. (United States)

Published in SPIE Proceedings Vol. 9560:
Solar Hydrogen and Nanotechnology X
Shaohua Shen, Editor(s)

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