Ab initio calculation of ionization potential and electron affinity in solid-state organic semiconductors

Physical Review B

Volumn 93, Issue 3, 2016, Pages

  Kang, Youngho ^a   Jeon, Sang Ho ^b   Cho, Youngmi ^b   Han, Seungwu ^a  

^a Seoul National University   (South Korea)

^b Samsung Display Co   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85000764524     PISSN: 24699950     EISSN: 24699969     Source Type: Journal    
DOI: 10.1103/PhysRevB.93.035131     Document Type: Article

References (52)

1. S. R. Forrest, Nature 428, 911 (2004). NATUAS 0028-0836 10.1038/nature02498
2. H. Ma, H.-L. Yip, F. Huang, and A. K.-Y. Jen, Adv. Funct. Mater. 20, 1371 (2010). 1616-301X 10.1002/adfm.200902236
3. L.-L. Chua, J. Zaumseil, J.-F. Chang, E. C. W. Ou, P. K. H. Ho, H. Sirringhaus, and R. H. Friend, Nature 434, 194 (2005). NATUAS 0028-0836 10.1038/nature03376
4. H. W. Lee, S. J. Lee, J. R. Koo, E. S. Cho, S. J. Kwon, W. Y. Kim, J. Park, and Y. K. Kim, Electron. Mater. Lett. 9, 865 (2013). 1738-8090 10.1007/s13391-013-6031-5
5. A. Hagfeldt and M. Graätzel, Acc. Chem. Res. 33, 269 (2000). ACHRE4 0001-4842 10.1021/ar980112j
6. S. Reineke, F. Linder, G. Schwartz, N. Seidler, K. Walzer, B. Lüssem, and K. Leo, Nature 459, 234 (2009). NATUAS 0028-0836 10.1038/nature08003
7. M. Muccini, Nat. Mater. 5, 605 (2006). 1476-1122 10.1038/nmat1699
8. J. A. Rogers, Z. Bao, A. Makhija, and P. Braun, Adv. Mater. 9, 741 (1999). ADVMEW 0935-9648 10.1002/(SICI)1521-4095(199906)11:9%3C741::AID-ADMA741%3E3.0.CO;2-L
9. T. Sekitani, U. Zschieschang, H. Klauk, and T. Someya, Nat. Mater. 9, 1015 (2010). 1476-1122 10.1038/nmat2896
10. H. Uoyama, K. Goushi, K. Shizu, H. Nomura, and C. Adachi, Nature 492, 234 (2012). NATUAS 0028-0836 10.1038/nature11687
11. N. Koumura, Z.-S. Wang, S. Mori, M. Miyashita, E. Suzuki, and K. Hara, J. Am. Chem. Soc. 128, 14256 (2006). JACSAT 0002-7863 10.1021/ja0645640
12. A. Hadipour, B. de Boer, and P. W. M. Blom, Adv. Mater. 18, 169 (2008).
13. M. G. Helander, Z. B. Wang, J. Qiu, M. T. Greiner, D. P. Puzzo, Z. W. Liu, and Z. H. Lu, Science 332, 944 (2011). SCIEAS 0036-8075 10.1126/science.1202992
14. H. Ishii, K. Sugiyama, E. Ito, and K. Seki, Adv. Mater. 11, 605 (1999). ADVMEW 0935-9648 10.1002/(SICI)1521-4095(199906)11:8%3C605::AID-ADMA605%3E3.0.CO;2-Q
15. A. P. Kulkarni, C. J. Tonzola, A. Babel, and S. A. Jenekhe, Chem. Mater. 16, 4556 (2004). CMATEX 0897-4756 10.1021/cm049473l
16. I. G. Hill, A. Kahn, Z. G. Soos, and R. A. Pascal, Jr., Chem. Phys. Lett. 327, 181 (2000). CHPLBC 0009-2614 10.1016/S0009-2614(00)00882-4
17. P. K. Nayak and N. Periasamy, Organic Electronics 10, 1396 (2009). 1566-1199 10.1016/j.orgel.2009.06.011
18. S. M. Ryno, S. R. Lee, J. S. Sears, C. Risko, and J.-L. Brédas, J. Phys. Chem. C 117, 13853 (2013). 1932-7447 10.1021/jp402991z
19. C. Poelking, M. Tietze, C. Elschner, S. Olthof, D. Hertel, B. Baumeier, F. Würthner, K. Meerholz, K. Leo, and D. Andrienko, Nat. Mater. 14, 434 (2015). 1476-1122 10.1038/nmat4167
20. J. E. Norton and J.-L. Brédas, J. Am. Chem. Soc. 130, 12377 (2008). JACSAT 0002-7863 10.1021/ja8017797
21. S. Difley, L.-L. Wang, S. Yeganeh, S. R. Yost, and T. V. Voorhis, Acc. Chem. Res. 43, 995 (2010). ACHRE4 0001-4842 10.1021/ar900246s
22. T. Stein, H. Eisenberg, L. Kronik, and R. Baer, Phys. Rev. Lett. 105, 266802 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.266802
23. S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. 109, 226405 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
24. S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, Phys. Rev. B 88, 081204 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.081204
25. C. Rostgaard, K. W. Jacobsen, and K. S. Thygesen, Phys. Rev. B 81, 085103 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.085103
26. F. Hüser, T. Olsen, and K. S. Thygesen, Phys. Rev. B 87, 235132 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.235132
27. M. J. van Setten, F. Weigend, and F. Evers, J. Chem. Theory Comput. 9, 232 (2013). 1549-9618 10.1021/ct300648t
28. M. L. Tiago, J. E. Northrup, and S. G. Louie, Phys. Rev. B 67, 115212 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.67.115212
29. S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, Phys. Rev. B 85, 125307 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.125307
30. C. J. Fall, N. Binggeli, and A. Baldereschi, J. Phys. Condens. Matter 11, 2689 (1999). JCOMEL 0953-8984 10.1088/0953-8984/11/13/006
31. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
33. S. Schiefer, M. Huth, A. Dobrinevski, and B. Nickel, J. Am. Chem. Soc. 129, 10316 (2007). JACSAT 0002-7863 10.1021/ja0730516
34. A. Hoshino, Y. Takenaka, and H. Miyaji, Acta Crystallogr. Sect. B 59, 393 (2003). ASBSDK 0108-7681 10.1107/S010876810300942X
35. K. Tojo and J. Mizuguchi, Z. Kristallogr. 217, 255 (2002).
36. F. Suzuki, T. Fukushima, M. Fukuchi, and H. Kaji, J. Phys. Chem. C 117, 18809 (2013). 1932-7447 10.1021/jp404430v
37. J.-A. Cheng and P.-J. Cheng, J. Chem. Crystallogr. 40, 557 (2010). JCCYEV 1074-1542 10.1007/s10870-010-9748-0
38. M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.74.035101
39. G. Kang, Y. Kang, and S. Han, Phys. Rev. B 91, 155141 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.91.155141
40. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.246403
41. Y. Kang, G. Kang, H.-H. Nahm, S.-H. Cho, Y. S. Park, and S. Han, Phys. Rev. B 89, 165130 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.165130
42. S. Sharifzadeh, I. Tamblyn, P. Doak, P. T. Darancet, and J. B. Neaton, Eur. Phys. J. B 85, 323 (2012). EPJBFY 1434-6028 10.1140/epjb/e2012-30206-0
43. F. Amy, C. Chan, and A. Kahn, Organic Electronics 6, 85 (2005). 1566-1199 10.1016/j.orgel.2005.03.003
44. H. Fukagawa, H. Yamane, T. Kataoka, S. Kera, M. Nakamura, K. Kudo, and N. Ueno, Phys. Rev. B 73, 245310 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.245310
45. W. Han, H. Yoshida, N. Ueno, and S. Kera, Appl. Phys. Lett. 103, 123303 (2013). APPLAB 0003-6951 10.1063/1.4821445
46. W. Chen, H. Huang, S. Chen, Y. L. Huang, X. Y. Gao, and A. T. S. Wee, Chem. Mater. 20, 7017 (2008). CMATEX 0897-4756 10.1021/cm8016352
47. E. V. Tsiper, Z. G. Soos, W. Gao, and A. Kahn, Chem. Phys. Lett. 360, 47 (2002). CHPLBC 0009-2614 10.1016/S0009-2614(02)00774-1
48. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.93.035131 for the adopted molecular geometries.
49. S. Krause, M. B. Casu, A. Schöll, and E. Umbach, New J. Phys. 10, 085001 (2008). NJOPFM 1367-2630 10.1088/1367-2630/10/8/085001
50. M. Bär, S. Nishiwaki, L. Weinhardt, S. Pookpanratana, O. Fuchs, M. Blum, W. Yang, J. D. Denlinger, W. N. Shafarman, and C. Heske, Appl. Phys. Lett. 93, 244103 (2008). APPLAB 0003-6951 10.1063/1.3046780
51. To confirm the accuracy of the otRSH calculation, we compare calculated IPs of single molecules with experimentally reported ones. The experimental IPs of PEN, CuPC, PTCDA, and Alq3 are 6.7 [24], 6.38, 8.15, and 7.25 eV [16], which show good agreement with our calculation results of 6.41, 6.50, 8.13, and 7.05 eV within maximum error of (Equation presented).
52. G. Heimel, I. Salzmann, S. Duhm, and N. Koch, Chem. Mater. 23, 359 (2011). CMATEX 0897-4756 10.1021/cm1021257