SKM 2021 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 3: Poster Session I

HL 3.5: Poster

Montag, 27. September 2021, 10:00–13:00, P

Theoretical investigations of (non linear) optical properties of [RSi(CH2SnPh)3E3] molecules and molecular crystals on the path to understanding white light generation using molecules containing adamantane-like cores. — •Ferdinand Ziese¹, Irán Rojas-León², Christof Dues¹, Stefanie Dehnen², and Simone Sanna¹ — ¹Solid State Spectroscopy, Institut für Theoretische Physik Heinrich-Buff-Ring 16, 35392 Gießen — ²The Dehnen Group, Hans-Meerwein-Straße 4, 35032 Marburg

Recent studies have demonstrated white light generation from molecular clusters with adamantane-like cores and different ligands [1,2]. The mechanism leading to the white light emission is currently under discussion. In order to understand the intertwinement between atomic and electronic structure and optical response, we have modeled the structural, electronic, and (nonlinear) optical properties from first principles. Isolated molecules and molecular crystals with formula unit [RSi(CH2SnPh)3E3], where R=Ph, Tol, and E=S, Se, Te. Both the chemistry of the ligands and of the cluster core have an heavy impact on the optical response of the material. The investigations presented append current and past investigations on the path towards understanding white light generation using molecules containing adamantane-like cores.

[1] N. W. Rosemann, J. P. Eußner, A. Beyer, S. W. Koch, K. Volz, S. Dehnen, S. Chatterjee, Science 2016, 352, 301

[2] N. W. Rosemann, J. P. Eußner, E. Dornsiepen, S. Chatterjee, S. Dehnen, J. Am. Chem. Soc. 2016, 138, 16224.