Organisers

• Mina Yoon (Fritz Haber Institute, Berlin, Germany & Oak Ridge National Laboratory, TN, USA)
• Annabella Selloni (Princeton University, NJ, USA)

Supports

   CECAM

Description

The electronic, optical and transport properties of organic semiconductors have been the subject of numerous theoretical studies. Many different approaches have been used, including various semi-empirical and accurate quantum-chemical methods, typically applied to models consisting of isolated or at most a few molecules, as well as density functional theory (DFT) methods for periodic systems. Even though these studies have provided significant insights, the current theoretical understanding of several observed properties is still far from complete [9]. On the other hand, thanks to recent methodological and computational developments, advanced first principles methods such as time-dependent density functional theory (TDDFT) [10], many body approaches[11,12], and quantum Monte Carlo[13], are becoming increasingly affordable for treating systems of large size, as those required to model the properties of organic semiconductors. 

References

[1] K. Walzer, B. Maenning, M. Pfeiffer, and K. Leo, Chem. Rev. 107, 1233 (2007).
[2] N. Koch, Chem. Phys. Chem. 8, 1438 (2007).
[3] M.E. Gershensen, V. Podzorov, and A.F. Morpurgo, Rev. of Mod. Phys. 78, 973 (2006).
[4] D. Braga and G. Horowitz, Adv. Mat. 21, 1473 (2009).
[5] U. Bach, D. Lupo, P. Comte, J.E. Moser, F. Weissortel, J. Salbeck, H. Spreitzer, M. Gratzel, Nature 395, 583 (1998).
[6] Peumans, A. Yakimov, and S.R. Forrest, J. of App. Phys. 93, 3693 (2003).
[7] H. Hoppe and N.S. Sariciftci, J. of Mat. Res. 19, 1924 (2004).
[8] V. Coropceanu, J. Cornil, D.A. da Silva Filho, Y. Olivier, R. Silbey, and J.-L. Brédas, Chem. Rev. 107, 926 (2007) and references therein.
[9] S.R. Forrest, Nature 428, 911 (2004).
[10] C. Risko, G.P. Kushto, Z.H. Kafati, and J. L. Brédas, J. of Chem. Phys. 121, 9031 (2004).
[11] S.Y. Quek, J.B. Neaton, M.S. Hybertsen, Phys. Rev. Lett. 98, 066807 (2007).
[12] M.L. Tiago, J. E. Northrup, and S.G. Louie, Phys. Rev. B 67, 115212 (2003).