Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Poster: Organic Semiconductors
CPP 8.52: Poster
Montag, 14. März 2011, 17:30–19:30, P2
Characterization of the electronic and optical properties of 2-Aminopyrimidine-silver based crystals — •Arthur Riefer1, Eva Rauls1, Wolf Gero Schmidt1, Ion Stoll2, Jens Eberhard2, and Jochen Mattay2 — 1Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany — 2Organische Chemie I, Universität Bielefeld, 33615 Bielefeld, Germany
The importance of organic semiconductors for many applications is due to their low fabrication effort and the possibility of tuning desired functions by chemical modification of their building blocks. In general, the properties of organic materials not only depend on their organic building blocks but also on the solid state assembly of the latter. Recently, the synthesis of a new family of organic semiconductors based on pentafluorophenyl 2-aminopyrimidine and silver salts (AgX with X=CO2CF3−, SO3CF3−, NO3−) has been reported. Depending on the involved silver salt, X-Ray analysis show the compounds to be made of 1-dimensional polymer strands with different geometries and crystal groups leading to differences in the electronic and optical properties. Therefore, we have studied pentafluorophenyl 2-aminopyrimidine and the compounds with Density Functional Theory (DFT). In detail, we calculated the band structures, the (joint) densities of states, and the dielectric functions in random phase approximation (RPA). For pentafluorophenyl 2-aminopyrimidine we obtained the energies of the HOMO and LUMO, as well as the Stokes shift by means of occupation constrained DFT. The influence of many-body effects is discussed.