Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission (Part II)

European Polymer Journal

Volumn 47, Issue 2, 2011, Pages 208-224

  Hu, Bo ^a,b   Zhang, Jingping ^a   Chen, Yu ^c  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b JILIN NORMAL UNIVERSITY   (China)

^c CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

Electronic and optical properties; Reorganization energy; Stability; WPLEDs

Indexed keywords

AMBIPOLAR TRANSPORT; AMINO GROUP; BENZOTHIADIAZOLES; CHARGE HOPPING; CHEMICAL COMPOSITIONS; ELECTRON TRANSPORTATION; ELECTRON-DONATING GROUP; ELECTRONIC AND OPTICAL PROPERTIES; FLUORENES; HOLE TRANSPORTS; ORANGE EMISSIONS; POLYFLUORENES; POLYMER SYSTEMS; REORGANIZATION ENERGIES; THEORETICAL INVESTIGATIONS; WHITE LIGHT EMISSION; WPLEDS;

DOPING (ADDITIVES); FLUORINE CONTAINING POLYMERS; LIGHT EMISSION; LIGHT EMITTING DIODES; MATERIALS HANDLING; ORGANIC LIGHT EMITTING DIODES (OLED); QUANTUM CHEMISTRY;

OPTICAL PROPERTIES;

EID: 78751575360     PISSN: 00143057     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.eurpolymj.2010.12.001     Document Type: Article

References (106)

1. X. Gong, D. Moses, A.J. Heeger, and S. Xiao White light electrophosphorescence from polyfluorene-based light-emitting diodes: utilization of fluorenone defects J Phys Chem B 108 25 2004 8601 8605
2. X. Gong, W. Ma, J.C. Ostrowski, G.C. Bazan, D. Moses, and A.J. Heeger White electrophosphorescence from semiconducting polymer blends Adv Mater 16 7 2004 615 619
3. X. Gong, S. Wang, D. Moses, G.C. Bazan, and A.J. Heeger Multilayer polymer light-emitting diodes: white-light emission with high efficiency Adv Mater 17 17 2005 2053 2058
4. J.S. Huang, G. Li, E. Wu, Q.F. Xu, and Y. Yang Achieving high-efficiency polymer white-light-emitting devices Adv Mater 18 1 2006 114 117
5. H.B. Wu, J.H. Zou, F. Liu, L. Wang, A. Mikhailovsky, and G.C. Bazan Efficient single active layer electrophosphorescent white polymer light-emitting diodes Adv Mater 20 4 2008 696 702
6. P.I. Shih, Y.H. Tseng, F.I. Wu, A.K. Dixit, and C.F. Shu Stable and efficient white electroluminescent devices based on a single emitting layer of polymer blends Adv Funct Mater 16 12 2006 1582 1589
7. M. Granström, and O. Inganäs White light emission from a polymer blend light emitting diode Appl Phys Lett 68 2 1996 147 149
8. S. Tasch, E.J.W. List, O. Ekström, W. Graupner, G. Leising, and P. Schlichting Efficient white light-emitting diodes realized with new processable blends of conjugated polymers Appl Phys Lett 71 20 1997 2883
9. G.K. Ho, H.F. Meng, S.C. Lin, S.F. Horng, C.S. Hsu, and L.C. Chen Efficient white light emission in conjugated polymer homojunctions Appl Phys Lett 85 20 2004 4576 4578
10. Y.H. Xu, J.B. Peng, Y.Q. Mo, Q. Hou, and Y. Cao Efficient polymer white-light-emitting diodes Appl Phys Lett 86 16 2005 163502 (1-3)
11. F.C. Chen, S.C. Chien, and Y.S. Chen Single-layer triplet white polymer light-emitting diodes incorporating polymer oxides: effect of charge trapping at phosphorescent dopants Appl Phys Lett 94 4 2009 043306 (1-3)
12. H.B. Wu, G.J. Zhou, J.H. Zou, C.L. Ho, W.Y. Wong, and W. Yang Efficient polymer white-light-emitting devices for solid-state lighting Adv Mater 21 41 2009 4181 4184
13. T.H. Kim, H.K. Lee, O.O. Park, B.D. Chin, S.H. Lee, and J.K. Kim White-light-emitting diodes based on Iridium complexes via efficient energy transfer from a conjugated polymer Adv Funct Mater 16 5 2006 611 617
14. J. Kido, K. Hongawa, K. Okuyama, and K. Nagai White light-emitting organic electroluminescent devices using the poly(N-vinylcarbazole) emitter llayer doped with three fluorescent dyes Appl Phys Lett 64 7 1994 815 817
15. J. Kido, H. Shionoya, and K. Nagai Single-layer white light-emitting organic electroluminescent devices based on dye-dispersed poly(N-vinylcarbazole) Appl Phys Lett 67 16 1995 2281 2283
16. N. Kamata, R. Ishii, S. Tonsyo, and D. Terunuma Electroluminescence of mixed organic dyes via resonant energy transfer from polysilane molecules Appl Phys Lett 81 23 2002 4350 4352
17. J.H. Kim, P. Herguth, M.S. Kang, A.K.Y. Jen, Y.H. Tseng, and C.F. Shu Bright white light electroluminescent devices based on a dye-dispersed polyfluorene derivative Appl Phys Lett 85 7 2004 1116 1118
18. P.I. Shih, C.F. Shu, Y.L. Tung, and Y. Chi Efficient white-light-emitting diodes based on poly(N-vinylcarbazole) doped with blue fluorescent and orange phosphorescent materials Appl Phys Lett 88 25 2006 251110 (1-3)
19. J.S. Huang, W.J. Hou, J.H. Li, G. Li, and Y. Yang Improving the power efficiency of white light-emitting diode by doping electron transport material Appl Phys Lett 89 13 2006 133509 (1-3)
20. S.Q. Fan, M.L. Sun, J. Wang, W. Yang, and Y. Cao Efficient white-light-emitting diodes based on polyfluorene doped with fluorescent chromophores Appl Phys Lett 91 21 2007 213502 (1-3)
21. C.L. Chao, and S.A. Chen White light emission from exciplex in a bilayer device with two blue light-emitting polymers Appl Phys Lett 73 4 1998 426 428
22. M. Mazzeo, D. Pisignano, F. Della Sala, J. Thompson, R.I.R. Blyth, and G. Gigli Organic single-layer white light-emitting diodes by exciplex emission from spin-coated blends of blue-emitting molecules Appl Phys Lett 82 3 2003 334 336
23. Q.J. Sun, B.H. Fan, Z.A. Tan, C.H. Yang, Y.F. Li, and Y. Yang White light from polymer light-emitting diodes: utilization of fluorenone defects and exciplex Appl Phys Lett 88 16 2006 163510 (1-3)
24. J. Liu, Q.G. Zhou, Y.X. Cheng, Y.H. Geng, L.X. Wang, and D.G. Ma The first single polymer with simultaneous blue, green, and red emission for white electroluminescence Adv Mater 17 24 2005 2974 2978
25. J. Liu, Z.Y. Xie, Y.X. Cheng, Y.H. Geng, L.X. Wang, and X.B. Jing Molecular design on highly efficient white electroluminescence from a single-polymer system with simultaneous blue, green, and red emission Adv Mater 19 4 2007 531 535
26. J. Liu, L. Chen, S.Y. Shao, Z.Y. Xie, Y.X. Cheng, and Y.H. Geng Three-color white electroluminescence from a single polymer system with blue, green and red dopant units as individual emissive species and polyfluorene as individual polymer host Adv Mater 19 23 2007 4224 4228
27. G.L. Tu, Q.G. Zhou, Y.X. Cheng, L.X. Wang, D.G. Ma, and X.B. Jing White electroluminescence from polyfluorene chemically doped with 1,8-napthalimide moieties Appl Phys Lett 85 12 2004 2172 2174
28. G.L. Tu, C.Y. Mei, Q.G. Zhou, Y.X. Cheng, Y.H. Geng, and L.X. Wang Highly efficient pure-white-light-emitting diodes from a single polymer: polyfluorene with naphthalimide moieties Adv Funct Mater 16 1 2006 101 106
29. J. Liu, Q.G. Zhou, Y.X. Cheng, Y.H. Geng, L.X. Wang, and D.G. Ma White electroluminescence from a single-polymer system with simultaneous two-color emission: polyfluorene as the blue host and a 2,1,3-benzothiadiazole derivative as the orange dopant on the main chain Adv Funct Mater 16 7 2006 957 965
30. J. Liu, S.Y. Shao, L. Chen, Z.Y. Xie, Y.X. Cheng, and Y.H. Geng White electroluminescence from a single polymer system: improved performance by means of enhanced efficiency and red-shifted luminescence of the blue-light-emitting species Adv Mater 19 14 2007 1859 1863
31. J. Liu, X. Guo, L.J. Bu, Z.Y. Xie, Y.X. Cheng, and Y.H. Geng White electroluminescence from a single-polymer system with simultaneous two-color emission: polyfluorene as blue host and 2,1,3-benzothiadiazole derivatives as orange dopants on the side chain Adv Funct Mater 17 12 2007 1917 1925
32. X.D. Niu, C.J. Qin, B.H. Zhang, J.W. Yang, Z.Y. Xie, and Y.X. Cheng Efficient multilayer white polymer light-emitting diodes with aluminum cathodes Appl Phys Lett 90 20 2007 203513 (1-3)
33. J. Liu, B.X. Gao, Y.X. Cheng, Z.Y. Xie, Y.H. Geng, and L.X. Wang Novel white electroluminescent single polymer derived from fluorene and quinacridone Macromolecules 41 4 2008 1162 1167
34. K.L. Paik, N.S. Baek, H.K. Kim, J.H. Lee, and Y. Lee White light-emitting diodes from novel silicon-based copolymers containing both electron-transport oxadiazole and hole-transport carbazole moieties in the main chain Macromolecules 35 18 2002 6782 6791
35. S.K. Lee, D.H. Hwang, B.J. Jung, N.S. Cho, J. Lee, and J.D. Lee The fabrication and characterization of single-component polymeric white-light-emitting diodes Adv Funct Mater 15 10 2005 1647 1655
36. J.X. Jiang, Y.H. Xu, W. Yang, R. Guan, Z.Q. Liu, and H.Y. Zhen High-efficiency white-light-emitting devices from a single polymer by mixing singlet and triplet emission Adv Mater 18 13 2006 1769 1773 (Pubitemid 44035681)
37. H.Y. Zhen, W. Xu, W. Yang, Q.L. Chen, Y.H. Xu, and J.X. Jiang White-light emission from a single polymer with singlet and triplet chromophores on the backbone Macromol Rapid Commun 27 24 2006 2095 2100 (Pubitemid 46051869)
38. C.Y. Chuang, P.I. Shih, C.H. Chien, F.I. Wu, and C.F. Shu Bright-white light-emitting devices based on a single polymer exhibiting simultaneous blue, green, and red emissions Macromolecules 40 2 2007 247 252
39. J. Luo, X.Z. Li, Q. Hou, J.B. Peng, W. Yang, and Y. Cao High-efficiency white-light emission from a single copolymer: fluorescent blue, green, and red chromophores on a conjugated polymer backbone Adv Mater 19 8 2007 1113 1117
40. F.I. Wu, X.H. Yang, D. Neher, R. Dodda, Y.H. Tseng, and C.F. Shu Efficient white-electrophosphorescent devices based on a single polyfluorene copolymer Adv Funct Mater 17 7 2007 1085 1092
41. C.Y. Mei, J.Q. Ding, B. Yao, Y.X. Cheng, Z.Y. Xie, and Y.H. Geng Synthesis and characterization of white-light-emitting polyfluorenes containing orange phosphorescent moieties in the side chain J Polymer Sci Polymer Chem 45 9 2007 1746 1757
42. F.I. Wu, P.I. Shih, Y.H. Tseng, C.F. Shu, Y.L. Tung, and Y. Chi Highly efficient white-electrophosphorescent devices based on polyfluorene copolymers containing charge-transporting pendent units J Mater Chem 17 2 2007 167 173
43. M.J. Park, J. Lee, J.H. Park, S.K. Lee, J.I. Lee, and H.Y. Chu Synthesis and electroluminescence of new polyfluorene copolymers with phenothiazine derivative. Their application in white-light-emitting diodes Macromolecules 41 9 2008 3063 3070
44. M.J. Park, J. Lee, I.H. Jung, J.H. Park, D.H. Hwang, and H.K. Shim Synthesis, characterization, and electroluminescence of polyfluorene copolymers with phenothiazine derivative; their applications to high-efficiency red and white PLEDs Macromolecules 41 24 2008 9643 9649
45. J. Liu, Y.X. Cheng, Z.Y. Xie, Y.H. Geng, L.X. Wang, and X.B. Jing White electrolumin-escence from a star-like polymer with an orange emissive core and four blue emissive arms Adv Mater 20 7 2008 1357 1362
46. K. Zhang, Z. Chen, C.L. Yang, Y.T. Tao, Y. Zou, and J.G. Qin Stable white electroluminescence from single fluorene-based copolymers: using fluorenone as the green fluorophore and an iridium complex as the red phosphor on the main chain J Mater Chem 18 3 2008 291 298
47. R. Abbel, C. Grenier, M.J. Pouderoijen, J.W. Stouwdam, P.E.L.G. Leclre, and R.P. Sijbesma White-light emitting hydrogen-bonded supramolecular copolymers based on π-conjugated oligomers J Am Chem Soc 131 2 2009 833 843
48. X. Guo, C.J. Qin, Y.X. Cheng, Z.Y. Xie, Y.H. Geng, and X.B. Jing White electroluminescence from a phosphonate-functionalized single-polymer system with electron-trapping effect Adv Mater 21 36 2009 3682 3688
49. X. Zhou, A.M. Ren, and J.K. Feng Theoretical investigation on the ground- and excited-state properties of novel octupolar oligothiophene-functionalized truxenes and dipolar analogs Polymer 45 22 2004 7747 7757
50. L. Yang, J.K. Feng, Y. Liao, and A.M. Ren A theoretical investigation on the electronic and optical properties of π-conjugated copolymers with an efficient electron-accepting unit bithieno[3,2-b:2′3′-e pyridine Polymer 46 23 2005 9955 9964
51. L. Yang, J.K. Feng, and A.M. Ren Theoretical studies on the electronic and optical properties of two thiophene-fluorene based π-conjugated copolymers Polymer 46 24 2005 10970 10981 (Pubitemid 41530690)
52. L. Yang, J.K. Feng, A.M. Ren, and J.Z. Sun The electronic structure and optical properties of carbazole-based conjugated oligomers and polymers: a theoretical investigation Polymer 47 4 2006 1397 1404
53. L. Yang, J.K. Feng, A.M. Ren, and C.C. Sun Theoretical investigations on the modulation of the polymer electronic and optical properties by introduction of phenoxazine Polymer 47 9 2006 3229 3239
54. C. Ocampo, J. Casanovas, F. Liesa, and C. Alemán Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: a theoretical analysis of the structural and electronic properties Polymer 47 9 2006 3257 3262
55. F. Costanzo, D. Tonelli, G. Scalmani, and J. Cornil Theoretical investigation of the electronic and optical properties of oligothiophenes upon methyl, thiol, and thiomethyl substitutions Polymer 47 19 2006 6692 6697
56. T. Liu, J.S. Gao, B.H. Xia, X. Zhou, and H.X. Zhang Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups Polymer 48 2 2007 502 511
57. L. Yang, J.K. Feng, W.Y. Wong, and S.Y. Poon Electronic structure and optical properties of germanium-bridged platinum(II)-containing diethynylfluorene monomer and oligomers: a theoretical investigation Polymer 48 21 2007 6457 6463
58. Q.J. Pan, X. Zhou, Y.R. Guo, H.G. Fu, and H.X. Zhang Theoretical studies on metal-metal interaction, excited states, and spectroscopic properties of binuclear Au-Au, Au-Rh, and Rh-Rh complexes with diphosphine ligands: buildup of complexity from monomers to dimmers Inorg Chem 48 7 2009 2844 2854
59. B. Hu, G. Gahungu, and J.P. Zhang Optical properties of the phosphorescent trinuclear copper(I) complexes of pyrazolates: insights from theory J Phys Chem A 111 23 2007 4965 4973
60. Y.L. Liu, J.K. Feng, and A.M. Ren Theoretical study on photophysical properties of bis-dipolar diphenylamino-endcapped oligoarylfluorenes as light-emitting materials J Phys Chem A 112 14 2008 3157 3164
61. L.Y. Zou, A.M. Ren, J.K. Feng, Y.L. Liu, X.Q. Ran, and C.C. Sun Theoretical study on photophysical properties of multifunctional electroluminescent molecules with different π-conjugated bridges J Phys Chem A 112 47 2008 12172 12178
62. X.Q. Ran, J.K. Feng, A.M. Ren, W.C. Li, and L.Y. Zou Theoretical study on photophysical properties of ambipolar spirobifluorene derivatives as efficient blue-light-emitting materials J Phys Chem A 113 27 2009 7933 7939
63. B.Z. Yang, X. Zhou, T. Liu, F.Q. Bai, and H.X. Zhang Theoretical studies on structures and spectroscopic properties of cyclometalated gold(III) complexes J Phys Chem A 113 33 2009 9396 9403
64. Y.L. Liu, J.K. Feng, and A.M. Ren Structural, electronic, and optical properties of phosphole-containing π-conjugated oligomers for light-emitting diodes J Comput Chem 28 15 2007 2500 2509
65. B. Hu, and J.P. Zhang Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission Polymer 50 25 2009 6172 6185
66. K.R. Justin Thomas, J.T. Lin, M. Velusamy, Y.T. Tao, and C.H. Chuen Color tuning in benzo[1,2,5thiadiazole-based small molecules by amino conjugation/deconjugation: bright red-light-emitting diodes Adv Funct Mater 14 1 2004 83 90
67. S.I. Kato, T. Matsumoto, M. Shigeiwa, H. Gorohmaru, S. Maeda, and T. Ishi-i Novel 2,1,3-benzothiadiazole-based red-fluorescent dyes with enhanced two-photon absorption cross-sections Chem Eur J 12 8 2006 2303 2317
68. W.S. Wu, M. Inbasekaran, M. Hudack, D. Welsh, W.L. Yu, and Y. Cheng Recent development of polyfluorene-based RGB materials for light-emitting diodes Microelectron J 35 4 2004 343 348
69. W.L. Yu, Y. Cao, J. Pei, W. Huang, and A.J. Heeger Blue polymer light-emitting diodes from poly(9,9-dihexylfluorene-alt-co-2,5-didecyloxy-para- phenylene) Appl Phys Lett 75 21 1999 3270 3272
70. R.F. Chen, C. Zheng, Q.L. Fan, and W. Huang Structural, electronic, and optical properties of 9-heterofluorenes: a quantum chemical study J Comput Chem 28 13 2007 2091 2101
71. Z.H. Li, M.S. Wong, H. Fukutani, and Y. Tao Full emission color tuning in bis-dipolar diphenyl-amino-endcapped oligoarylfluorenes Chem Mater 17 20 2005 5032 5040
72. M.H. Yoon, A. Facchetti, C.E. Stern, and T.J. Marks Fluorocarbon-modified organic semiconductors: molecular architecture, electronic, and crystal structure tuning of arene- versus fluoroarene-thiophene oligomer thin-film properties J Am Chem Soc 128 17 2006 5792 5801
73. S.E. Koh, B. Delley, J.E. Medvedeva, A. Facchetti, A.J. Freeman, and T.J. Marks Quantum chemical analysis of electronic structure and n- and p-type charge transport in perfluoroarene-modified oligothiophene semiconductors J Phys Chem B 110 48 2006 24361 24370
74. Z.H. Li, M.S. Wong, Y. Tao, and H. Fukutani Ambipolar diphenylamino end-capped oligofluorenylthiophenes as excellent electron-transporting emitters Org Lett 9 18 2007 3659 3662
75. S.E. Koh, C. Risko, D.A. da Silva Filho, O. Kwon, A. Facchetti, and J.L. Brédas Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors: investigation of geometric and electronic structure properties Adv Funct Mater 18 2 2008 332 340
76. X.Q. Ran, J.K. Feng, Y.L. Liu, A.M. Ren, L.Y. Zou, and C.C. Sun Theoretical study on structural, electronic, and optical properties of ambipolar diphenylamino end-capped oligofluorenylthiophenes and fluoroarene-thiophene as light-emitting materials J Phys Chem A 112 43 2008 10904 10911
77. H.Y. Chen, W.Y. Lam, J.D. Luo, Y.L. Ho, B.Z. Tang, and D.B. Zhu Highly efficient organic light-emitting diodes with a silole-based compound Appl Phys Lett 81 4 2002 574 576
78. K. Tamao, M. Uchida, T. Izumizawa, K. Furukawa, and S. Yamaguchi Silole derivatives as efficient electron transporting materials J Am Chem Soc 118 47 1996 11974 11975
79. J. Yang, C.Y. Jiang, Y. Zhang, R.Q. Yang, W. Yang, and Q. Hou High-efficiency saturated red emitting polymers derived from fluorene and naphthoselenadiazole Macromolecules 37 4 2004 1211 1218
80. R.Q. Yang, R.Y. Tian, Q. Hou, W. Yang, and Y. Cao Synthesis and optical and electroluminescent properties of novel conjugated copolymers derived from fluorene and benzoselenadiazole Macromolecules 36 20 2003 7453 7460
81. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr. JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Revision B.03. Pittsburgh, PA: Gaussian, Inc.; 2003.
82. C.C.J. Roothaan New developments in molecular orbital theory Rev Mod Phys 23 2 1951 69 89
83. J.A. Pople, and R.K. Nesbet Self-consistent orbitals for radicals J Chem Phys 22 3 1954 571 578
84. R. McWeeny, and G. Diercksen Self-consistent perturbation theory. II. Extension to open shells J Chem Phys 49 11 1968 4852 4856
85. R.G. Parr, and W. Yang Density functional theory of atoms and molecules 1989 Oxford Oxford University Press
86. M. Ernzerhof, and G.E. Scuseria Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional J Chem Phys 110 11 1999 5029 5036
87. C. Adamo, and V. Barone Toward reliable density functional methods without adjustable parameters: the PBE0 model J Chem Phys 110 13 1999 6158 6170
88. J.B. Foresman, M. Head-Gordon, J.A. Pople, and M.J. Frisch Toward a systematic molecular orbital theory for excited states J Phys Chem 96 1 1992 135 149
89. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules J Chem Phys 109 19 1998 8218 8224
90. R. Bauernschmitt, and R. Ahlrichs Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Chem Phys Lett 256 4-5 1996 454 464
91. M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold J Chem Phys 108 11 1998 4439 4449
92. P.C. Hariharan, and J.A. Pople Accuracy of ah equilibrium geometries by single determinant molecular-orbital theory Mol Phys 27 1 1974 209 214
93. M.S. Gordon The isomers of silacyclopropane Chem Phys Lett 76 1 1980 163 168
94. M.J. Frisch, J.A. Pople, and J.S. Binkley Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets J Chem Phys 80 7 1984 3265 3269
95. CSCS/ETHZ, Stephan Portmann. Available from: http://www.cscs.ch/molekel [data accessed 2002.
96. M.A. Baldo, D.F. O'Brien, Y. You, A. Shoustikov, S. Sibley, and M.E. Thompson Highly efficient phosphorescent emission from organic electroluminescent devices Nature 395 6698 1998 151 154
97. H. Aziz, Z.D. Popovic, N.X. Hu, A.M. Hor, and G. Xu Degradation mechanism of small molecule-based organic light-emitting devices Science 283 5409 1999 1900 1902
98. W.Q. Deng, and W.A. Goddard III Predictions of hole mobilities in oligoacene organic semiconductors from quantum mechanical calculations J Phys Chem B 108 25 2004 8614 8621
99. Y.B. Song, C.A. Di, X.D. Yang, S.P. Li, W. Xu, and Y.Q. Liu A cyclic triphenylamine dimer for organic field-effect transistors with high performance J Am Chem Soc 128 50 2006 15940 15941
100. X.D. Yang, Q.K. Li, and Z.G. Shuai Theoretical modelling of carrier transports in molecular semiconductors: molecular design of triphenylamine dimer systems Nanotechnology 18 42 2007 424029
101. N.E. Gruhn, D.A. da Silva Filho, T.G. Bill, M. Malagoli, V. Coropceanu, and A. Kahn The vibrational reorganization energy in pentacene: molecular influences on charge transport J Am Chem Soc 124 27 2002 7918 7919
102. M. Malagoli, and J.L. Brédas Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules Chem Phys Lett 327 1-2 2000 13 17
103. B.C. Lin, C.P. Cheng, Z.Q. You, and C.P. Hsu Charge transport properties of tris(8-hydroxyquinolinato) aluminum(III): why it is an electron transporter J Am Chem Soc 127 1 2005 66 67
104. J.E. Norton, and J.L. Brédas Polarization energies in oligoacene semiconductor crystals J Am Chem Soc 130 37 2008 12377 12384
105. M.C.R. Delgado, K.R. Pigg, D.A. da Silva Filho, N.E. Gruhn, Y. Sakamoto, and T. Suzuki Impact of perfluorination on the charge-transport parameters of oligoacene crystals J Am Chem Soc 131 4 2009 1502 1512
106. A. Irfan, and J.P. Zhang Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study Theor Chem Acc 124 5-6 2009 339 344