Structural and electronic properties of pentacene molecule and molecular pentacene solid

Computational Materials Science

Volumn 29, Issue 3, 2004, Pages 362-370

  Endres, R G ^a   Fong, C Y ^b   Yang, L H ^c   Witte, G ^d   Woll Ch ^d  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^d RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Band gap; Band structure; Charge transport; Density functional theory; Molecular crystals; Organic semiconductors; Pentacene

Indexed keywords

ALGORITHMS; AROMATIC COMPOUNDS; BAND STRUCTURE; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC PROPERTIES; EPITAXIAL GROWTH; HYDROCARBONS; MOLECULAR CRYSTALS; OPTIMIZATION; POLARIZATION; POLYCRYSTALLINE MATERIALS; PROBABILITY DENSITY FUNCTION; TRANSISTORS; VECTORS;

CHARGE TRANSPORT; CONDUCTION BANDS; MOLECULAR ELECTRONICS; PENTACENE;

SEMICONDUCTING ORGANIC COMPOUNDS;

EID: 1642559619     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2003.09.006     Document Type: Article

References (40)

1. Horowitz G. Adv. Mater. 10:1998;365. and references therein Cornil J., Beljonne D., Calbert J.Ph., Brédas J.L. Adv. Mater. 14:2001;1053.
2. Horowitz G. Adv. Mater. 10:1998;365. and references therein Cornil J., Beljonne D., Calbert J.Ph., Brédas J.L. Adv. Mater. 14:2001;1053.
3. Nelson S.F., Lin Y.-Y., Gundlach D.J., Jackson T.N. Appl. Phys. Lett. 72:1998;1854.
4. Lukas S., Witte G., Woll Ch. Phys. Rev. Lett. 88:2002;028301.
5. Heeger A.J. Devreese J.T., Evrard R.P., van Doren V.E. Highly Conducting One-Dimensional Solids. 1979;69 Plenum Press, New York. and references therein.
6. Holstein T. Ann. Phys. (NY). 8:1959;343.
7. Brown A.R., et al. Synth. Met. 88:1997;37.
8. Cornil J., Calbert J.Ph., Brédas J.L. J. Am. Chem. Soc. 123:2001;1250 Brédas J.L., et al. Synth. Met. 125:2002;107.
9. Cornil J., Calbert J.Ph., Brédas J.L. J. Am. Chem. Soc. 123:2001;1250 Brédas J.L., et al. Synth. Met. 125:2002;107.
10. Haddon R.C., et al. J. Phys. Chem. B. 106:2002;8288.
11. http://www.uam.es/siesta.
12. Sánchez-Portal D., Ordejón P., Artacho E., Soler J.M. Int. J. Quantum Chem. 65:1997;453 Artacho E., Sánchez-Portal D., Ordejón P., Garcia A., Soler J.M. Phys. Status Solidi (b). 215:1999;809 Ordejón P., Artacho E., Soler J.M. Phys. Rev. B. 53:1996;R10441.
13. Sánchez-Portal D., Ordejón P., Artacho E., Soler J.M. Int. J. Quantum Chem. 65:1997;453 Artacho E., Sánchez-Portal D., Ordejón P., Garcia A., Soler J.M. Phys. Status Solidi (b). 215:1999;809 Ordejón P., Artacho E., Soler J.M. Phys. Rev. B. 53:1996;R10441.
14. Sánchez-Portal D., Ordejón P., Artacho E., Soler J.M. Int. J. Quantum Chem. 65:1997;453 Artacho E., Sánchez-Portal D., Ordejón P., Garcia A., Soler J.M. Phys. Status Solidi (b). 215:1999;809 Ordejón P., Artacho E., Soler J.M. Phys. Rev. B. 53:1996;R10441.
15. Troullier N., Martins J.L. Phys. Rev. B. 43:1991;1993.
16. Kleinman L., Bylander D.M. Phys. Rev. Lett. 48:1982;1425.
17. Sankey O.F., Niklewski D.J. Phys. Rev. B. 40:1989;3979.
18. Huzinaga S., Andzelm J., et al. Gaussian Basis Sets for Molecular Calculations. 1984;Elsevier Science Pub. Co, New York.
19. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
20. Northrup J.E., Tiago M.L., Louie S.G. Phys. Rev. B. 66:2002;121404(R).
21. Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules. 1989;Oxford Science Press, Oxford.
22. Campbell R.B., Monteath Robertson J., Trotter J. Acta Cryst. 14:1961;705.
23. Holmes D., Kumaraswamy S., Matzger A.J., Peter K., Vollhardt C. J. Eur. Chem. 5:1999;3399.
24. Siegrist T., et al. Angew. Chem. Int. Ed. 40:2001;1732.
25. Adamo C., Barone V. J. Chem. Phys. 108:1998;664.
26. Kafafi S.A. J. Phys. Chem. A. 102:1998;10404.
27. Gruhn N.E., et al. J. Am. Chem. Soc. 124:2001;7918.
28. Sato N., Inokuchi H., Silinsh E.A. Chem. Phys. 115:1987;269.
29. Godby R.W., Schlüter M., Sham L.J. Phys. Rev. Lett. 56:1986;2415. and references therein.
30. Kim Y.-H., Görling A. Phys. Rev. B. 66:2002;035114. and references therein.
31. Jones R.O., Gunnarsson O. Rev. Mod. Phys. 61:1989;689 Cramer C.J., Dulles F.J. J. Am. Chem. Soc. 116:1994;9787.
32. Jones R.O., Gunnarsson O. Rev. Mod. Phys. 61:1989;689 Cramer C.J., Dulles F.J. J. Am. Chem. Soc. 116:1994;9787.
33. Laaksonen L. J. Mol. Graph. 10:1992;33 Bergman D.L., Laaksonen L., Laaksonen A. J. Mol. Graph. 15:1997;301. gOpenMol: a graphics program for the analysis and display of molecular dynamics trajectories.
34. Laaksonen L. J. Mol. Graph. 10:1992;33 Bergman D.L., Laaksonen L., Laaksonen A. J. Mol. Graph. 15:1997;301. gOpenMol: a graphics program for the analysis and display of molecular dynamics trajectories.
35. Strohmaier R., Petersen J., Gompf B., Eisenmenger W. Surf. Sci. 418:1998;91.
36. Dufek P., Blaha P., Schwarz K. Phys. Rev. B. 50:1994;7279.
37. Koradi R., Billeter M., Wüthrich K. J. Mol. Graph. 14:1996;51. MOLMOL: a program for display and analysis of macromolecular structures.
38. Le Comber P.G., Spear W.E. Phys. Rev. Lett. 25:1970;509.
39. Warta W., Stehle R., Karl N. Appl. Phys. A. 36:1985;163 Karl N. Charge-carrier mobility in organic crystals. Farchioni R., Grosso G. Organic Electronic Materials. Part II: Low Molecular Weight Organic Solids. 2001;Springer Verlag, Berlin. (Chapter 8).
40. Warta W., Stehle R., Karl N. Appl. Phys. A. 36:1985;163 Karl N. Charge-carrier mobility in organic crystals. Farchioni R., Grosso G. Organic Electronic Materials. Part II: Low Molecular Weight Organic Solids. 2001;Springer Verlag, Berlin. (Chapter 8).