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SUMMARY:IMX Talks - Modelling Charge Transport at the Atomic Scale in Orga
 nic Semiconductors
DTSTART:20240229T160000
DTEND:20240229T170000
DTSTAMP:20260509T211749Z
UID:fb7ded202b8ba5b59b2500236dd2534f80a0e10ba6b8a763f5164e8f
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Jérôme Cornil\, Laboratory for Chemistry of Novel Mate
 rials\, University of Mons\nCharge transport is ubiquitous in the operatio
 n of organic-based electronic devices such as solar cells or field-effect 
 transistors. A central quantity that has to be maximized is the charge car
 rier mobility\, currently much lower than in silicon-based devices. In thi
 s context\, I will review some of our works illustrating that theory can p
 rove very useful here by shedding light on the molecular parameters contro
 lling the efficiency of charge transport\, in particular the electronic co
 uplings between adjacent molecules and the charge reorganization energy. O
 ther key ingredients that will be discussed are the energetic disorder in 
 the HOMO/LUMO levels and the spatial and time distribution in electronic c
 ouplings. Disorder plays indeed a major role and can be static in nature w
 hen resulting from structural defects or dynamics when induced by thermal 
 fluctuations. We will illustrate that such thermal effects can be grasped 
 from molecular dynamics simulations by extracting snapshots along the traj
 ectory and by tracking the time evolution of relevant parameters. On the b
 asis of these considerations\, we will finally define some general guideli
 nes to design organic semiconductors with high mobility values.\n 
LOCATION:CM 0 9 https://plan.epfl.ch/?room==CM%200%209
STATUS:CANCELLED
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