Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

Journal of Chemical Physics

Volumn 130, Issue 16, 2009, Pages

  Ramirez Solis A ^a,b   Kirtman, B ^a   Bernal Jaquez R ^b   Zicovich Wilson, C M ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITIES OF STATE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DOPANT CONCENTRATIONS; DOPED POLYTHIOPHENE; ELECTRONIC AND STRUCTURAL PROPERTIES; FORMATION ENERGIES; LI ATOMS; PERIODIC DENSITY FUNCTIONAL THEORIES; THIOPHENE RINGS; UNIT CELLS;

ATOMS; BINDING ENERGY; SEMICONDUCTOR DOPING; THIOPHENE;

DENSITY FUNCTIONAL THEORY;

EID: 65149085739     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3109079     Document Type: Article

References (29)

1. Handbook of Conducting Polymers, edited by, T. A. Skotheim, (Dekker, New York, 1986) Vols. I and II; M. D. McGehee, E. K. Miller, D. Moses, and A. J. Heeger, in Advances in Synthetic Metals: Twenty Years of Progress in Science and Technology, edited by, P. Bernier, (Elsevier Amsterdam, 1999).
2. S. Roth and H. Bleier, Adv. Phys. 0001-8732 36, 385 (1987); 10.1080/00018738700101032 A. J. Heeger, S. Kivelson, J. R. Schrieffer, and W. P. Su, Rev. Mod. Phys. 60, 781 (1988). 10.1103/RevModPhys.60.781
3. W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. Lett. 0031-9007 42, 1698 (1979); 10.1103/PhysRevLett.42.1698 W. P. Su, J. R. Schrieffer, and A. J. Heeger, Phys. Rev. B 22, 2099 (1980). 10.1103/PhysRevB.22.2099
4. J. L. Bŕdas, F. Wudl, and A. J. Heeger, Solid State Commun. 63, 577 (1987). 10.1016/0038-1098(87)90856-8
5. D. Bertho and C. Jouanin, Phys. Rev. B 35, 626 (1987). 10.1103/PhysRevB.35.626
6. D. Bertho, A. Laghdir, and C. Jouanin, Phys. Rev. B 38, 12531 (1988). 10.1103/PhysRevB.38.12531
7. J. L. Bŕdas, B. Th́mans, J. G. Fripiat, J. M. Andŕ, and R. R. Chance, Phys. Rev. B 29, 6761 (1984). 10.1103/PhysRevB.29.6761
8. Ch. Ehrendorfer and A. Karpfen, J. Phys. Chem. 0022-3654 98, 7492 (1994); 10.1021/j100082a018 Ch. Ehrendorfer and A. Karpfen, Vib. Spectrosc. 0924-2031 8, 293 (1995); 10.1016/0924-2031(94)00031-B Ch. Ehrendorfer and A. Karpfen, J. Phys. Chem. 0022-3654 99, 5341 (1995); 10.1021/j100015a017 Ch. Ehrendorfer and A. Karpfen, J. Mol. Struct. 349, 417 (1995). 10.1016/0022-2860(95)08798-Z
9. A. Karpfen and M. Kertesz, J. Phys. Chem. 95, 7680 (1991). 10.1021/j100173a024
10. S. Ihrle and H. Lischka, J. Chem. Phys. 0021-9606 103, 1508 (1995); 10.1063/1.469772 S. Ihrle and H. Lischka, J. Chem. Phys. 107, 3021 (1997). 10.1063/1.474701
11. M. Kofranek, T. Kovar, H. Lischka, and A. Karpfen, J. Mol. Struct. 259, 181 (1992).
12. G. J. Visser, G. J. Heeres, J. Wolters, and A. Vos, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 0567-7408 24, 467 (1968); 10.1107/S0567740868002657 S. Hotta and K. Waragai, J. Mater. Chem. 1, 835 (1991). 10.1039/jm9910100835
13. J. Casado, V. Hernández, S. Hotta, and J. T. López- Navarrete, J. Chem. Phys. 109, 10419 (1998). 10.1063/1.477697
14. S. Hotta and K. Waragai, J. Phys. Chem. 97, 7427 (1993). 10.1021/j100131a008
15. G. Brocks, J. Phys. Chem. 100, 17327 (1996). 10.1021/jp962106f
16. A. M. Asaduzzaman, K. Schmidt-D Aloisio, Y. Dong, and M. Springborg, Phys. Chem. Chem. Phys. 7, 2714 (2005). 10.1039/b505624a
17. M. Spassova, B. Champagne, and B. Kirtman, Chem. Phys. Lett. 412, 217 (2005). 10.1016/j.cplett.2005.06.106
18. A. Ramírez-Solís, C. M. Zicovich-Wilson, and B. Kirtman, J. Chem. Phys. 124, 244703 (2006). 10.1063/1.2208363
19. A. Ramírez-Solís, B. Kirtman, R. Bernal-Jáquez, and C. M. Zicovich-Wilson, J. Phys. Chem. C 112, 9493 (2008). 10.1021/jp077426l
20. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989); 10.1063/1.456153 R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
21. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, Ph. D'Arco, and M. Llunell (2006), CRYSTAL2006 User's Manual, Universitá di Torino, Torino, Italia. http://www.crystal.unito.it.
22. C. G. Broyden, Math. Comput. 0025-5718 19, 577 (1965); 10.2307/2003941 D. D. Johnson, Phys. Rev. B 38, 12807 (1988). 10.1103/PhysRevB.38.12807
23. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985). 10.1063/1.449486
24. B. H. Besler, K. Merz, and P. A. Kollman, J. Comput. Chem. 11, 431 (1990). 10.1002/jcc.540110404
25. C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 11, 361 (1990). 10.1002/jcc.540110311
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98 Revision A.11.3, Pittsburg (2002).
27. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999); 10.1016/S1093- 3263(99)00028-5 XCRYSDEN code available at http://www.xcrysden.org.
28. See EPAPS Document No. E-JCPSA6-130-028914 for the figures showing polaron/bipolaron CC distances and charge distributions, projected density of states and crystal orbital isosurfaces referred to in the text. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
29. M. Ferrero, M. Ŕrat, B. Kirtman, and R. Dovesi, J. Chem. Phys. 129, 244110 (2008). 10.1063/1.3043366