Dear all I am not gonna make it to the meeting today. I worked on a submission till late last night; and could not prepare a reasonable talk for today. My apologies. Thanks S. Ps: I hope this is early enough for everybody to see Sent from mobile phone. On Apr 14, 2011, at 2:05 PM, Joel Yuen <joelyuen(a)fas.harvard.edu> wrote: When: Friday April 14 from 11:30 AM to 12:30 PM Where: Cabot Division Room at Mallinckrodt What: Group meeting by Sule " The story of DA2T and some tricky charge transport parameters" formal abstract: The design and screening of novel organic semiconductors in silico, prior to undertaking chemical synthesis could create new opportunities for rational semiconductor design. We report of a theoretical screening study of eight novel derivatives of the high-performance dinaphtho[2,3-b:2’,3’-f]thieno[3,2-b]thiophene semiconductor. Recently, this molecule has demonstrated mobilities as high as 8.3 cm2V-1s-1. Our study identifies a novel compound expected to demonstrate a two-fold improvement in mobility over the parent molecule. Synthetic and electrical characterisation of the compound is reported with single crystal field-effect transistors, indeed showing a two-fold improvement in mobility to 13.7 cm2V-1s-1. This is one of the very few organic semiconductors to show mobilities greater than 10 cm2V-1s-1. informal abstract: DA2T is a novel high-mobility organic semiconductor for OFET applications discovered by theoreticians. But theoreticians cannot publish new molecules without experimental support easily. We were lucky to have it synthesized and indeed show an exceptional mobility. We had a small library of 7 molecules and could eliminate 5 of them based on only the molecular parameters. For the remaining two we optimized crystal structures to see how they pack and then calculated the electronic couplings among the packed molecules. Finally based on classical charge transfer theories, for DA2T we estimated a mobility which would be higher than pentacene as well as its parent compound. This study provides insights into the tricky world of charge transfer parameters in organic molecular crystals and provide some guidance towards screening of millions of molecules over the World Community Grid: The Clean Energy Project. -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu http://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list _____________________________________________ Aspuru-list mailing list Aspuru-list(a)lists.fas.harvard.edu http://lists.fas.harvard.edu/mailman/listinfo/aspuru-list _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu http://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list _____________________________________________ Aspuru-list mailing list Aspuru-list(a)lists.fas.harvard.edu http://lists.fas.harvard.edu/mailman/listinfo/aspuru-list