Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach

Applied Physics Letters

Volumn 80, Issue 22, 2002, Pages 4118-4120

  Bussi, Giovanni ^a   Ruini, Alice ^a   Molinari, Elisa ^a   Caldas, Marilia J ^b,c   Puschnig, Peter ^d   Ambrosch Draxl, Claudia ^d  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c INFM   (Italy)

^d UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

PHYSICAL PROPERTIES;

AB INITIO APPROACH; CRYSTALLINE ARRANGEMENT; DAVYDOV SPLITTING; EXCITONIC STATE; FIRST PRINCIPLES; INTERCHAIN INTERACTIONS; LUMINESCENCE EFFICIENCIES; POLYMER CRYSTALS;

PHYSICS;

EID: 79956015743     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1483905     Document Type: Article

References (28)

1. H. Sirringhaus, N. Tessler, and R. H. Friend, Science 280, 1741 (1998). sci SCIEAS 0036-8075
2. J. H. Schön, A. Dodabalapur, C. Kloc, and B. Batlogg, Science 290, 963 (2000). sci SCIEAS 0036-8075
3. F. Garnier, G. Horowitz, P. Valat, F. Kouki, and V. Wintgens, Appl. Phys. Lett. 72, 2087 (1998). apl APPLAB 0003-6951
4. G. Gigli, O. Inganäs, M. Anni, M. D. Vittorio, R. Cingolani, G. Barbarella, and L. Favaretto, Appl. Phys. Lett. 78, 1493 (2001). apl APPLAB 0003-6951
5. M. J. Caldas, E. Pettenati, G. Goldoni, and E. Molinari, Appl. Phys. Lett. 79, 2505 (2001). apl APPLAB 0003-6951
6. J. Cornil, J. P. Calbert, D. Beljonne, R. Silbey, and J. L. Brédas, Synth. Met. 119, 1 (2001). sym SYMEDZ 0379-6779
7. M. Muccini, M. Schneider, C. Taliani, M. Sokolowski, E. Umbach, D. Beljonne, J. Cornil, and J.-L. Brédas, Phys. Rev. B 62, 6296 (2000). prb PRBMDO 0163-1829
8. J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brocks, and P. J. Kelly, Phys. Rev. B 61, 15817 (2000). prb PRBMDO 0163-1829
9. P. Puschnig and C. Ambrosch-Draxl, Synth. Met. 119, 245 (2001). sym SYMEDZ 0379-6779
10. A. Ruini, M. J. Caldas, G. Bussi, and E. Molinari, Phys. Rev. Lett. (accepted for publication).
11. C. Taliani and R. Gebauer, in Handbook of Oligo- and Polythiophenes, edited by D. Fichou (Wiley, New York, 1999), p. 361.
12. A. S. Davydov, Theory of Molecular Excitons (McGraw-Hill, New York, 1962).
13. W. Gebauer, M. Sokolowski, and E. Umbach, Chem. Phys. 227, 33 (1998). cmp CMPHC2 0301-0104
14. S. Möller, G. Weiser, and F. Garnier, Phys. Rev. B 61, 15749 (2000). prb PRBMDO 0163-1829
15. F. Kouki, P. Spearman, P. Valat, G. Horowitz, and F. Garnier, J. Chem. Phys. 113, 385 (2000). jcp JCPSA6 0021-9606
16. T. Siegrist, C. Kloc, R. A. Laudise, H. E. Katz, and R. C. Haddon, Adv. Mater. 10, 379 (1998). amt ADVMEW 0935-9648
17. U. Hohenester, Phys. Rev. B 64, 205305 (2001). prb PRBMDO 0163-1829
18. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 81, 2312 (1999); prl PRLTAO 0031-9007
19. Phys. Rev. B 62, 4927 (2000). prb PRBMDO 0163-1829
20. W. Kohn and L. J. Sham, Phys. Rev. A 140, A1133 (1965). pva PRVAAH 0096-8250
21. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, 2001, http://www.pwscf.org.
22. We use a shift of 1.4 eV, taken from Ref. 8, very similar to the value for trans-polyacelylene from Ref. 18.
23. For the description of the first excitonic states, convergence was reached with the top four valence bands, the first four conduction bands and 320 k points in the Brillouin zone, while we used a 45 Ry energy cutoff for the plane-wave expansion in the single-particle calculation.
24. Analysis of this effect in terms of density of excitations and oscillator strength shows that the former is virtually unchanged with respect to the joint density of single-particle states, while the latter is clearly quenched. This behavior is consistent with previous findings for other one-dimensional systems;
25. e.g., see F. Rossi and E. Molinari, Phys. Rev. Lett. 76, 3642 (1996); prl PRLTAO 0031-9007
26. Phys. Rev. B 53, 16462 (1996). prb PRBMDO 0163-1829
27. The neglect of full spatial dependence in the screening function and the value of the rigid energy shift imposed on the conduction band could in principle affect our results. Therefore, we tested different screening models: the value of Δ is quite robust, since the spatial dependence of the excitonic wave functions for the two direct states is very similar, leading to similar corrections for both energy levels.
28. D. Oelkrug, H.-J. Egelhaaf, and J. Haiber, Thin Solid Films 284, 267 (1996). tsf THSFAP 0040-6090