Hostname: page-component-cd9895bd7-gbm5v Total loading time: 0 Render date: 2024-12-25T17:51:14.270Z Has data issue: false hasContentIssue false
  • English
  • Français

First-principles studies on organic electronic materials

Published online by Cambridge University Press:  05 March 2009

L. Tsetseris  and
S. T. Pantelides
L. Tsetseris*
Affiliation:
Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece Department of Physics and Astronomy, Vanderbilt University, Nashville, 37235 Tennessee, USA
S. T. Pantelides
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, 37235 Tennessee, USA Oak Ridge National Laboratory, Oak Ridge, 37831 Tennessee, USA
*
[email protected]
Get access

Abstract

The elucidation of physical properties of organic materials is important for further optimization of related electronic and optoelectronicdevices. Here we review briefly various first-principles computational toolsfor the modeling of these materials by investigating key structural,electronic, and chemical properties of prototype organic semiconductors. In particular, we discuss the site-selectivity for band formation in pentacene and rubrene, hydrogenation and transformations of metal-free phthalocyanines, and the bonding topology in a hybrid organic-inorganic system.

Keywords

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 46 , Issue 1: International Symposium on Flexible Organic Electronics (IS-FOE) , April 2009 , 12511
Copyright
© EDP Sciences, 2009

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Dimitrakopoulos, C.D., Purushothaman, S., Kymissis, J., Callegari, A., Shaw, J.M., Science 283, 822 (1999) CrossRef
Bendikov, M., Wudl, F., Perepichka, D.F., Chem. Rev. 104, 4891 (2004) CrossRef
Brédas, J.L., Beljonne, D., Coropceanu, V., Cornil, J., Chem. Rev. 104, 4971 (2004) CrossRef
Gershenson, M.E., Podzorov, V., Morpurgo, A.F., Rev. Mod. Phys. 78, 973 (2006) CrossRef
Mabeck, J.T., Malliaras, G.G., Adv. Funct. Mater. 384, 343 (2006)
Coropceanu, V., Cornil, J., Filho, D.A., Olivier, Y., Silbey, R., Brédas, J.L., Chem. Rev. 107, 926 (2007) CrossRef
Walker, A.B., Kambili, A., Martin, S.J., J. Phys. Condens. Matter 14, 9852 (2002) CrossRef
Perdew, J.P., Zunger, A., Phys. Rev. B 23, 5048 (1981) CrossRef
Perdew, J.P., Wang, Y., Phys. Rev. B 45, 13244 (1992) CrossRef
Vanderbilt, D., Phys. Rev. B 41, 7892 (1990) CrossRef
Blöchl, P.E., Phys. Rev. B 50, 17953 (1994) CrossRef
Kresse, G., Furthmuller, J., Phys. Rev. B 54, 11169 (1996) CrossRef
Chadi, D.J., Cohen, M.L., Phys. Rev. B 8, 5747 (1973) CrossRef
Mills, G., Jónsson, H., Schenter, G.K., Surf. Sci. 324, 305 (1995) CrossRef
Tsetseris, L., Pantelides, S.T., Phys. Rev. Lett. 97, 116101 (2006) CrossRef
Tsetseris, L., Kalfagiannis, N., Logothetidis, S., Pantelides, S.T., Phys. Rev. Lett. 99, 125503 (2007) CrossRef
Ruiz, R., Choudhary, D., Nickel, B., Toccoli, T., Chang, K.C., Mayer, A.C., Clancy, P., Blakely, J.M., Headrick, R.L., Iannotta, S., Malliaras, G.G., Chem. Mater. 16, 4497 (2004) CrossRef
Campbell, R.B., Robertson, J.M., Trotter, J., Acta Crystallogr. 14, 705 (1961) CrossRef
Jepsen, O., Andersen, O.K., Sol. Stat. Commun. 9, 1763 (1971) CrossRef
Silinsh, E.A., Kolesnikov, V.A., Muzikante, I.J., Balode, D.R., Phys. Stat. Sol. B 113, 379 (1982) CrossRef
Tiago, M.L., Northrup, J.E., Louie, S.G., Phys. Rev. B 67, 115212 (2003) CrossRef
Sundar, V.C., Zaumseil, J., Podzorov, V., Menard, E., Willett, R.L., Someya, T., Gerzhenson, M.E., Rogers, J.A., Science 303, 1644 (2004) CrossRef
Jurchescu, O.D., Meetsma, A., Palstra, T.T., Acta Crystallogr. B 62, 330 (2006) CrossRef
Tsetseris, L., Pantelides, S.T., Phys. Rev. B 78, 115205 (2008); L. Tsetseris, S.T. Pantelides, Org. Electron. (2009), doi: 10.1016/j.orgel.2008.12.009 CrossRef
Northrup, J.E., Chabinyc, M.L., Phys. Rev. B 68, 041202 (2003) CrossRef
Tsetseris, L., Pantelides, S.T., Phys. Rev. B 75, 153202 (2007) CrossRef
Mitrofanov, O., Lang, D.V., Kloc, C., Wikberg, J.M., Siegrist, T., So, W.Y., Sergent, M.A., Ramirez, A.P., Phys. Rev. Lett. 97, 166601 (2006) CrossRef
Krellner, C., Haas, S., Goldmann, C., Pernstich, K.P., Gundlach, D.J., Batlogg, B., Phys. Rev. B 75, 245115 (2007) CrossRef
Lang, D.V., Chi, X., Siegrist, T., Sergent, A.M., Ramirez, A.P., Phys. Rev. Lett. 93, 086802 (2004) CrossRef
Tsetseris, L., Pantelides, S.T., Phys. Rev. Lett. 97, 266805 (2006) CrossRef
Tsetseris, L., Pantelides, S.T., Appl. Phys. Lett. 87, 233109 (2005) CrossRef
Tsetseris, L., Pantelides, S.T., Mater. Sci. Eng. B 152, 109 (2008) CrossRef
Silvi, B., Savin, A., Nature 371, 683 (1994) CrossRef
Yoo, S., Zhao, J.J., Wang, J.L., Zeng, X.C., J. Am. Chem. Soc. 126, 13845 (2004) CrossRef
Tsetseris, L., Hadjisavvas, G., Pantelides, S.T., Phys. Rev. B 76, 045330 (2007) CrossRef
de la Torre, G., Vázquez, P., Agulló, F., Torres, T., J. Mater. Chem. 8, 1671 (1998) CrossRef
Claessens, C.G., Hahn, U., Torres, T., Chem. Rec. 8, 75 (2008) CrossRef
Janczak, J., Kubiak, R., J. Alloys Compd. 190, 121 (1992) CrossRef
Strenalyuk, T., Samdal, S., Volden, H.V., J. Phys. Chem. 112, 4853 (2008) CrossRef