Calculation of electron affinity, ionization potential, transport gap, optical band gap and exciton binding energy of organic solids using 'solvation' model and DFT

Organic Electronics

Volumn 10, Issue 7, 2009, Pages 1396-1400

  Nayak, Pabitra K ^a   Periasamy, N ^a  

^a TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

Author keywords

Density functional theory; Electron affinity; Exciton binding energy; Ionization potential; Organic solid; Polarizable continuum model; Transport gap

Indexed keywords

BINDING ENERGY; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; ELECTRONS; ENERGY GAP; EXCITONS; INVERSE PROBLEMS; IONIZATION OF SOLIDS; MOLECULES; OPTICAL BAND GAPS; PHOTOELECTRON SPECTROSCOPY; SEMICONDUCTOR QUANTUM WELLS; SOLVATION;

EXCITON-BINDING ENERGY; EXPERIMENTAL VALUES; INVERSE PHOTOEMISSION SPECTROSCOPY; ORGANIC MOLECULES; ORGANIC SOLIDS; POLARIZABLE CONTINUUM MODEL; TIME-DEPENDENT DFT; TRANSPORT GAP;

IONIZATION POTENTIAL;

EID: 84962467451     PISSN: 15661199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.orgel.2009.06.011     Document Type: Article

References (31)

1. Shinar J. Organic Light-Emitting Devices (2003), Springer-Verlag, New York
2. Walzer K., Maennig B., Pfeiffer M., and Leo K. Chem. Rev. 107 (2007) 1233
3. Hill I.G., Kahn A., Soos Z.G., and Pascal Jr. R.A. Chem. Phys. Lett. 327 (2000) 181
4. Djurovich P.I., Mayo E.I., Forrest S.R., and Thompson M.E. Org. Electron. 10 (2009) 515
5. Sato N., Seki K., and Inokuchi H. J. Chem. Soc., Faraday Trans. 77 (1981) 1621
6. Frank K.H., Yannoulis P., Dudde R., and Koch E. J. Chem. Phys. 89 (1988) 7569
7. Tomasi J., Mennucci B., and Cammi R. Chem. Rev. 105 (2005) 2999
8. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
9. Nayak P.K., and Periasamy N. Org. Electron. 10 (2009) 532
10. Frisch M.J., et al. Gaussian 03, Revision C.02 (2004), Gaussian Inc., Wallingford, CT
11. Cramer C.J. Essentials of Computational Chemistry (2003), Wiley, England
12. Barone V., Cossi M., and Tomasi J. J. Chem. Phys. 107 (1997) 3210
13. Modelli A., Mussoni L., and Fabbri D. J. Phys. Chem. B 110 (2006) 6482
14. Crocker L., Wang T., and Kebarle P. J. Am. Chem. Soc. 115 (1993) 7818
15. Wang L.Y., Chen Q.W., Zhai G.H., Wen Z.Y., and Zhang Z.X. J. Mol. Struct.: THEOCHEM 778 (2006) 15
16. Wanga Y., Gao W., Braun S., Salaneck W.R., Amy F., Chan C., and Kahn A. Appl. Phys. Lett. 87 (2005) 193501
17. Hill I.G., Kahn A., Cornil J., dos Santos D.A., and Bredas J.L. Chem. Phys. Lett. 317 (2000) 444
18. Chan C.K., Kim E.G., Bredas J.L., and Kahn A. Adv. Funct. Mater. 16 (2006) 831
19. Lindstrom C.D., Muntwiler M., and Zhu X.Y. J. Phys. Chem. B 111 (2007) 6913
20. Zahn D.R.T., Gavrila G.N., and Gorgoi M. Chem. Phys. 325 (2006) 99
21. Gao W.Y., and Kahn A. Org. Electron. 3 (2002) 53
22. Andrade B.W.D., Datta S., Forrest S.R., Djurovich P., Polikarpov E., and Thompson M.E. Org. Electron. 6 (2005) 11
23. Hill I.G., and Kahn A. J. Appl. Phys. 86 (1999) 4515
24. Li T., Balk J.W., Ruden P.P., Campbell I.H., and Smith D.L. J. Appl. Phys. 91 (2002) 4312
25. Campbell R.B., and Robertson J.M. Acta Crystallogr. 15 (1962) 289
26. Knupfer M., and Berger H. Chem. Phys. 325 (2006) 92
27. Martin R.L., Kress J.D., Campbell I.H., and Smith D.L. Phys. Rev. B: Condens. Matter 61 (2000) 15804
28. Shina M.W., Lee H.C., Kim K.S., Lee S., and Kim J. Thin Solid Films 363 (2000) 244
29. Kim S.Y., Ryu S.Y., Choia J.M., Kanga S.J., Parka S.P., Ima S., Whanga C.N., and Choi D.S. Thin Solid Films 398-399 (2001) 78
30. Guerra M. J. Phys. Chem. A 103 (1999) 5983
31. Guerra M. J. Phys. Chem. A 101 (1997) 7874