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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 50: Poster Session III
CPP 50.29: Poster
Dienstag, 17. März 2020, 14:00–16:00, P1C
Optical properties of adamantane based molecular clusters — •Christof Dues1,2, Kevin Eberheim1,2, and Simone Sanna1,2 — 1Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen, Germany — 2Zentrum für Materialforschung (ZfM/LaMa), Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen, Germany
A new class of molecular materials based on adamantane-type organotetrel chalcogenide clusters has recently attracted the attention of the scientific community due to its outstanding optical properties [1]. Depending on the composition (organic substiuents and tetrel atoms in the cluster core), these materials show either white-light generation or strong non-linear response upon IR radiation [2]. In order to determine the prerequisites for white light generation, different related clusters have been synthesized, which posses an additional ligand based on a coinage-metal atom [3]. To explore the optical response, we perform first-principles calculations within the density functional theory. Linear optical properties such as absorption and transmission are calculated based on the electronic structure for both single molecules and molecular crystals. Furthermore, the frequency dependent non-linear optical response is estimated calculating the second harmonic coefficients χSHG(2) and the photoluminescence is modeled by constrained total energy calculations.
[1] N. W. Rosemann et al., Science 352, 1301 (2016).
[2] N. W. Rosemann et al., J. Am. Chem. Soc. 138, 16224 (2016).
[3] E. Dornsiepen et al., Adv. Optical Mater. 7, 1801793 (2019).