Near-edge X-ray absorption fine structure (NEXAFS) is a well-established and powerful spectroscopy tool in probing polymers and nanomaterials. Its principle role in investigating the dynamics and mechanisms of electronic excitations from core levels has put NEXAFS at the forefront of research on organic photovoltaic devices and electronics, such as thin-film transistors, organic light-emitting diodes, and solar cells. Contrary to the abundance of experimental NEXAFS studies, ab initio theoretical efforts to investigate NEXAFS have been few and far between. In this project, we will perform a comprehensive calibration of our previously introduced and well-received energy-specific, linear response time-dependent density functional theory (TD-DFT) method on various molecular structures, ranging from CO2 to conjugated polymers and semiconductor clusters. The absorptions spectra will be calculated using different functionals and compared against experimental ones. The results of this study will serve as a framework for future applications and developments on NEXAFS.

Recent development in energy specific linear response TDDFT: Applications in near-edge X-ray absorption fine structure

248th National Meeting (2014)

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