TY - JOUR
T1 - Theoretical investigation of phenylene-based materials in their pristine and doped state
AU - Zojer, Egbert
AU - Cornil, Jérôme
AU - Leising, Günther
AU - Brédas, Jean Luc
N1 - Funding Information:
The work in Graz is financially supported by a Dissertationsstipendium of the Austrian Academy of Science, by the Spezialforschungsbereich Elektroaktive Stoffe and by a Förderungsstipendium of the Technical University Graz. The work in Mons is partly supported by the Belgian Federal Government “Pôle d'Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse (PAI 4/11)”, the Belgian National Fund for Scientific Research (FNRS-FRFC), and an IBM Academic Joint Study. J.C. is an FNRS research fellow.
PY - 1999/6
Y1 - 1999/6
N2 - Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.
AB - Phenylene-based organic materials play an important role in organic device technology, especially in light emitting diodes and displays. We have investigated their geometries and optical transitions in both pristine and doped states, paying special attention to chain-length effects as well as to the implications of inter-ring twists considering also bridged ladder type molecules. Our calculations give an extent of four benzene rings for the geometry modifications associated with the formation of polarons and six to eight rings for bipolarons. We calculate two sub-gap absorption features for polarons in short-chain molecules and a single peak for bipolarons. In longer chains and for interacting bipolarons, this situation changes considerably within the theoretical framework we use.
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U2 - 10.1016/S0925-3467(99)00039-7
DO - 10.1016/S0925-3467(99)00039-7
M3 - Conference article
AN - SCOPUS:0032599633
VL - 12
SP - 307
EP - 310
JO - Optical Materials
JF - Optical Materials
SN - 0925-3467
IS - 2
T2 - Proceedings of the 1998 Molecular Photonics for Optical Telecommunications: Materials, Physics and Device Technology
Y2 - 15 June 1998 through 19 June 1998
ER -