Study of the hole and electron transport in amorphous 9,10-Di-(2′- naphthyl)anthracene: The first-principles approach

Journal of Physical Chemistry C

Volumn 117, Issue 32, 2013, Pages 16336-16342

  Li, Haoyuan ^a   Duan, Lian ^a   Sun, Yongduo ^a   Zhang, Deqiang ^a   Wang, Liduo ^a   Qiu, Yong ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS STRUCTURES; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CHARGE TRANSPORT MATERIALS; CHARGE TRANSPORT PROCESS; ELECTRON TRANSPORT; EMPIRICAL PARAMETERS; FIRST-PRINCIPLES APPROACHES; NON-ADIABATIC COUPLING;

ANTHRACENE; CALCULATIONS; ELECTRON MOBILITY; MOLECULAR DYNAMICS; MOLECULES; NAPHTHALENE;

CARRIER TRANSPORT;

EID: 84882340458     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4050868     Document Type: Article

References (47)

1. Kelley, T. W.; Baude, P. F.; Gerlach, C.; Ender, D. E.; Muyres, D.; Haase, M. A.; Vogel, D. E.; Theiss, S. D. Recent Progress in Organic Electronics: Materials, Devices, and Processes Chem. Mater. 2004, 16, 4413-4422
2. Ma, F.; Wang, S. R.; Guo, J. J.; Li, X. G. Recent Progress of Semiconductors in Organic Thin-Film Transistors Chin. J. Org. Chem. 2012, 32, 497-510
3. Mishra, A.; Bauerle, P. Small Molecule Organic Semiconductors on the Move: Promises for Future Solar Energy Technology Angew. Chem., Int. Ed. Engl. 2012, 51, 2020-2067
4. Myers, J. D.; Xue, J. G. Organic Semiconductors and Their Applications in Photovoltaic Devices Polym. Rev. (Philadelphia, PA, U. S.) 2012, 52, 1-37
5. Coropceanu, V.; Cornil, J.; da Silva, D. A.; Olivier, Y.; Silbey, R.; Bredas, J. L. Charge Transport in Organic Semiconductors Chem. Rev. 2007, 107, 926-952
6. Shirota, Y.; Kageyama, H. Charge Carrier Transporting Molecular Materials and Their Applications in Devices Chem. Rev. 2007, 107, 953-1010
7. Tessler, N.; Preezant, Y.; Rappaport, N.; Roichman, Y. Charge Transport in Disordered Organic Materials and Its Relevance to Thin-Film Devices: A Tutorial Review Adv. Mater. 2009, 21, 2741-2761
8. Lin, B. C.; Cheng, C. P.; You, Z. Q.; Hsu, C. P. Charge Transport Properties of Tris(8-Hydroxyquinolinato)Aluminum(III): Why It Is an Electron Transporter J. Am. Chem. Soc. 2005, 127, 66-67
9. Raghunath, P.; Reddy, M. A.; Gouri, C.; Bhanuprakash, K.; Rao, V. J. Electronic Properties of Anthracene Derivatives for Blue Light Emitting Electroluminescent Layers in Organic Light Emitting Diodes: A Density Functional Theory Study J. Phys. Chem. A 2006, 110, 1152-1162
10. Yang, Y. T.; Geng, H.; Yin, S. W.; Shuai, Z. G.; Peng, J. B. First-Principle Band Structure Calculations of Tris(8-Hydroxyquinolinato) Aluminum J. Phys. Chem. B 2006, 110, 3180-3184
11. Li, H. Y.; Chen, L.; Qiao, J.; Duan, L.; Zhang, D. Q.; Dong, G. F.; Wang, L. D.; Qiu, Y. Experimental and Theoretical Study of the Charge Transport Property of 4,4′-N,N′-Dicarbazole-Biphenyl Sci. China B: Chem. 2012, 55, 2428-2432
12. Li, H. Y.; Chen, L.; Qiao, J.; Duan, L.; Dong, G. F.; Wang, L. D.; Qiu, Y. Bipolar Charge Transport Property of N,N ′-Dicarbazolyl-1,4-Dimethene- Benzene: A Study of the Short Range Order Model Chin. Sci. Bull. 2013, 58, 79-83
13. Nelson, J.; Kwiatkowski, J. J.; Kirkpatrick, J.; Frost, J. M. Modeling Charge Transport in Organic Photovoltaic Materials Acc. Chem. Res. 2009, 42, 1768-1778
14. Difley, S.; Wang, L.-P.; Yeganeh, S.; Yost, S. R.; Van Voorhis, T. Electronic Properties of Disordered Organic Semiconductors Via Qm/Mm Simulations Acc. Chem. Res. 2010, 43, 995-1004
15. Ruhle, V.; Lukyanov, A.; May, F.; Schrader, M.; Vehoff, T.; Kirkpatrick, J.; Baumeier, B.; Andrienko, D. Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors J. Chem. Theory Comput. 2011, 7, 3335-3345
16. Zhang, X.; Li, Z.; Lu, G. First-Principles Determination of Charge Carrier Mobility in Disordered Semiconducting Polymers Phys. Rev. B 2010, 82, 205210
17. Li, Z.; Zhang, X.; Zhang, Y.; Woellner, C. F.; Kuik, M.; Liu, J.; Nguyen, T.-Q.; Lu, G. Hole Transport in Diketopyrrolopyrrole (Dpp) Small Molecules: A Joint Theoretical and Experimental Study J. Phys. Chem. C 2013, 117, 6730-6740
18. Shi, J. M.; Tang, C. W. Anthracene Derivatives for Stable Blue-Emitting Organic Electroluminescence Devices Appl. Phys. Lett. 2002, 80, 3201-3203
19. Tang, H.; Li, Y.; Wang, X. R.; Wang, W. G.; Sun, R. G. Highly Efficient and Stable Red Organic Light-Emitting Devices Using 9,10-Di(2-Naphthyl) Anthracene as the Host Material Jpn. J. Appl. Phys., Part 1 2007, 46, 1722-1726
20. Haq, K. U.; Liu, S. P.; Khan, M. A.; Jiang, X. Y.; Zhang, Z. L.; Zhu, W. Q. Red Organic Light-Emitting Diodes Based on Wide Band Gap Emitting Material as the Host Utilizing Two-Step Energy Transfer Semicond. Sci. Technol. 2008, 23, 035024
21. Tang, H.; Wang, X. R.; Li, Y.; Wang, W. G.; Sun, R. G. Green Organic Light-Emitting Diodes with Improved Stability and Efficiency Utilizing a Wide Band Gap Material as the Host Displays 2008, 29, 502-505
22. Zhu, J. Z.; Li, W. L.; Chu, B.; Yang, D. F.; Zhang, G.; Liu, H. H.; Chen, Y. R.; Su, Z. S.; Wang, J. B.; Wu, S. H. Improved Efficiency for Green and Red Emitting Electroluminescent Devices Using the Same Cohost Composed of 9,10-Di(2-Naphthyl) Anthracene and Tris-(8-Hydroxyquinolinato) Aluminum Phys. E 2009, 42, 158-161
23. Jiang, Q.; Zhang, F.-h. Red Organic Light Emitting Diodes with Assist Dopant 2,5,8,11-Tetra-Tertbutylperylene Chin. J. Liq. Cryst. Disp. 2010, 25, 666-671
24. Zhang, L.; Yu, J. S.; Yuan, K.; Jiang, Y. D. High-Efficient and Brightness White Organic Light-Emitting Diodes Operated at Low Bias Voltage. 5th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Optoelectronic Materials and Devices for Detector, Imager, Display, and Energy Conversion Technology; May 2010; p 7658.
25. Ho, M. H.; Balaganesan, B.; Chen, C. H. Blue Fluorescence and Bipolar Transport Materials Based on Anthracene and Their Application in Oleds Isr. J. Chem. 2012, 52, 484-495
26. Duan, L.; Qiao, J.; Sun, Y.; Qiu, Y. Strategies to Design Bipolar Small Molecules for Oleds: Donor-Acceptor Structure and Non-Donor-Acceptor Structure Adv. Mater. 2011, 23, 1137-1144
27. Li, Z.; Zhang, X.; Lu, G. A Fortran Program for Calculating Electron or Hole Mobility in Disordered Semiconductors from First-Principles Comput. Phys. Commun. 2011, 182, 2632-2637
28. Hutter, E.; Iannuzzi, M. Cpmd: Car-Parrinello Molecular Dynamics Z. Kristallogr. 2005, 220, 549-551
29. CPMD. http://www.cpmd.org. Copyright IBM Corp 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
30. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
31. Becke, A. D. Density-Functional Thermochemistry 0.3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
32. 2 Interface J. Am. Chem. Soc. 2005, 127, 7941-7951
33. Parandekar, P. V.; Tully, J. C. Mixed Quantum-Classical Equilibrium J. Chem. Phys. 2005, 122, 094102
34. Li, Z.; Zhang, X.; Lu, G.; Nguyen, T. Q. First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated Polyelectrolytes J. Phys. Chem. C 2012, 116, 1205-1210
35. Abkowitz, M.; Bassler, H.; Stolka, M. Common Features in the Transport Behavior of Diverse Glassy Solids-Exploring the Role of Disorder Philos. Mag. B 1991, 63, 201-220
36. Hung, W. Y.; Ke, T. H.; Lin, Y. T.; Wu, C. C.; Hung, T. H.; Chao, T. C.; Wong, K. T.; Wu, C. I. Employing Ambipolar Oligofluorene as the Charge-Generation Layer in Time-of-Flight Mobility Measurements of Organic Thin Films Appl. Phys. Lett. 2006, 88, 064102
37. Pasveer, W. F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P. A.; Blom, P. W. M.; de Leeuw, D. M.; Michels, M. A. J. Unified Description of Charge-Carrier Mobilities in Disordered Semiconducting Polymers Phys. Rev. Lett. 2005, 94, 206601
38. van Mensfoort, S. L. M.; Shabro, V.; de Vries, R. J.; Janssen, R. A. J.; Coehoorn, R. Hole Transport in the Organic Small Molecule Material Alpha-Npd: Evidence for the Presence of Correlated Disorder J. Appl. Phys. 2010, 107, 113710-113710-8
39. van Mensfoort, S. L. M.; de Vries, R. J.; Shabro, V.; Loebl, H. P.; Janssen, R. A. J.; Coehoorn, R. Electron Transport in the Organic Small-Molecule Material Balq-the Role of Correlated Disorder and Traps Org. Electron. 2010, 11, 1408-1413
40. Chen, L.; Dong, G. F.; Duan, L.; Wang, L. D.; Qiao, J.; Zhang, D. Q.; Qiu, Y. One Order of Magnitude Enhancement of Electron Mobility by Rapid Cooling the Melt of an N-Type Organic Semiconductor J. Phys. Chem. C 2009, 113, 16549-16552
41. Sun, Y.; Duan, L.; Zhang, D.; Qiao, J.; Dong, G.; Wang, L.; Qiu, Y. A Pyridine-Containing Anthracene Derivative with High Electron and Hole Mobilities for Highly Efficient and Stable Fluorescent Organic Light-Emitting Diodes Adv. Funct. Mater. 2011, 21, 1881-1886
42. Okumoto, K.; Shirota, Y. Development of New Hole-Transporting Amorphous Molecular Materials for Organic Electroluminescent Devices and Their Charge-Transport Properties Mater. Sci. Eng., B 2001, 85, 135-139
43. Pasveer, W. F.; Cottaar, J.; Tanase, C.; Coehoorn, R.; Bobbert, P. A.; Blom, P. W. M.; de Leeuw, D. M.; Michels, M. A. J. Unified Description of Charge-Carrier Mobilities in Disordered Semiconducting Polymers Phys. Rev. Lett. 2005, 94, 206601
44. So, S. K.; Tse, S. C.; Tong, K. L. Charge Transport and Injection to Phenylamine-Based Hole Transporters for OLEDs Applications J. Display Technol. 2007, 3, 225-232
45. Liao, S. H.; Shiu, J. R.; Liu, S. W.; Yeh, S. J.; Chen, Y. H.; Chen, C. T.; Chow, T. J.; Wu, C. I. Hydroxynaphthyridine-Derived Group III Metal Chelates: Wide Band Gap and Deep Blue Analogues of Green Alq(3) (Tris(8-Hydroxyquinolate)Aluminum) and Their Versatile Applications for Organic Light-Emitting Diodes J. Am. Chem. Soc. 2009, 131, 763-777
46. Athanasopoulos, S.; Kirkpatrick, J.; Martinez, D.; Frost, J. M.; Foden, C. M.; Walker, A. B.; Nelson, J. Predictive Study of Charge Transport in Disordered Semiconducting Polymers Nano Lett. 2007, 7, 1785-1788
47. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L. Nwchem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489