Probing morphological effects of OLED using first principle calculations

PMSE 7

Ping Yang, pyang@lanl.gov, Enrique R. Batista, erb@lanl.gov, Sergei Tretiak, serg@lanl.gov, Avadh B. Saxena, avadh@lanl.gov, Richard L. Martin, rlmartin@lanl.gov, and Darryl L. Smith, dsmith@lanl.gov. Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Research interests in understanding the fundamental physics relating to electronic properties of organic light emitting devices (OLEDs) keep rising in order to design more efficient devices. Different theories compete in their ability to render the efficiency origin of highly disordered π-conjugated polymer based LEDs. We have used periodic density functional theory calculations to study the effect of morphology on the electronic structure of poly(p-phenylene vinylene) (PPV). We have identified electron and hole traps formed as a result of the disorder in the system. The electron traps were mostly identified with intra-molecular configuration disorder while the hole traps stem from inter-polymer interactions. A quantitative description of both types of traps will be presented.
 

New Concepts in Polymeric Materials
8:00 AM-11:20 AM, Sunday, August 19, 2007 Westin Boston Waterfront -- Grand Ballroom D, Oral

Division of Polymeric Materials: Science & Engineering

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007