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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 8: Organic Electronics and Photovoltaics (joint session with DS/HL/O) II
CPP 8.2: Vortrag
Montag, 31. März 2014, 15:15–15:30, ZEU 222
Estimating Coulomb model parameters in organic molecules from first principles — •Irina Petreska1,2, Ljupco Pejov2, Ljupco Kocarev3,4, and Gertrud Zwicknagl1 — 1Institut für Mathematische Physik, Technische Universität Braunschweig, 38 106 Braunschweig, Germany — 2Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University, 1 000 Skopje, Republic of Macedonia — 3Macedonian Academy of Sciences and Arts, Skopje, Republic of Macedonia — 4Faculty of Computer Science and Engineering, Ss. Cyril and Methodius University, 1 000 Skopje, Republic of Macedonia
The Coulomb parameters are estimated from electronic structure calculations based on Density Functional Theory (DFT). Of particular interest are phenylene ethynylene oligomers exhibiting electric-field controlled conductance switching. The charge transport properties are analyzed adopting a simplified two-site model accounting for Coulomb correlation effects. The Coulomb parameters are deduced from a population analysis. The DFT calculations employ a combination of the Becke’s three parameter adiabatic connection exchange functional (B3) with the Lee-Yang-Parr correlation one (LYP). The Kohn-Sham SCF equations are iteratively solved using the LANL2DZ basis set, for orbital expansion, on an "ultrafine" grid for numerical integration.