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SUMMARY:Combined quantum-chemical and Monte-Carlo models of charge transpo
 rt in molecular semiconductors - Prof. Jenny Nelson\, Department of Physic
 s\, Imperial College London
DTSTART:20080115T143000Z
DTEND:20080115T153000Z
UID:TALK9900@talks.cam.ac.uk
CONTACT:Jan Anton Koster
DESCRIPTION:Low charge mobilities in molecular electronic materials limit 
 the charge collection efficiency of organic solar cells and inhibit the pe
 rformance of organic light emitting devices\, solar cells\, thin-film tran
 sistors and other devices. The slow transport arises from the weak intermo
 lecular electronic coupling and the inherent disorder in conjugated molecu
 lar films\, and is strongly influenced by the morphology\, composition and
  chemical structure of the materials. However\, the relationship between t
 he chemical and physical structure of the material and the charge transpor
 t properties is complex and is not well understood. The combination of Mon
 te Carlo (MC) methods for the simulation of hopping in disordered systems 
 together with quantum chemical (QC) techniques for the computation of elec
 tron transfer rates and molecular dynamics (MD) for the simulation of mole
 cular conformation provides a powerful tool for investigation of this rela
 tionship. In this talk\, we will present simulation studies of charge tran
 sport for disordered organic crystals\, discotic liquid crystals\, and con
 jugated polymers\, all based on this combination of techniques. We focus o
 n the influence of parameters such as side-chain structure and length\, an
 d the relative effects of configurational and energetic disorder. In each 
 case we show how experimentally observed transport behaviour can be explai
 ned at least qualitatively by the simulations. 
LOCATION:Small Lecture Theatre\, Cavendish Laboratory\, Department of Phys
 ics
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