Dielectric relaxation processes, electronic structure, and band gap engineering of MFU-4-type metal-organic frameworks: Towards a rational design of semiconducting microporous materials

Advanced Functional Materials

Volumn 24, Issue 25, 2014, Pages 3885-3896

  Sippel, Pit ^a   Denysenko, Dmytro ^a   Loidl, Alois ^a   Lunkenheimer, Peter ^a   Sastre, German ^b   Volkmer, Dirk ^a  

^a UNIVERSITY OF AUGSBURG   (Germany)

^b UNIVERSITAT POLITÈCNICA DE VALÈNCIA   (Spain)

Author keywords

band gap engineering; density functional theory; dielectric spectroscopy; electrical conductivity; metal organic frameworks

Indexed keywords

COBALT COMPOUNDS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DIELECTRIC SPECTROSCOPY; ELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; LIGANDS; METALS; MOLECULAR ORBITALS;

BAND GAP ENGINEERING; DEGREE OF CONJUGATIONS; ELECTRICAL CONDUCTIVITY; FULL BAND STRUCTURES; METAL ORGANIC FRAMEWORK; MICROCRYSTALLINE SAMPLES; OPTICAL SPECTROSCOPY; TEMPERATURE DEPENDENT;

MICROPOROUS MATERIALS;

EID: 84903521303     PISSN: 1616301X     EISSN: 16163028     Source Type: Journal    
DOI: 10.1002/adfm.201400083     Document Type: Article

References (69)

1. M. D. Allendorf, A. Schwartzberg, V. Stavila, A. A. Talin, Chem. Eur. J. 2011, 17, 11372.
2. C. Gomes Silva, A. Corma, H. García, J. Mater. Chem. 2010, 20, 3141.
3. S.-L. Li, Q. Xu, Energy Environ. Sci. 2013, 6, 1656.
4. H. Li, M. Eddaoudi, M. O'Keeffe, O. M. Yaghi, Nature 1999, 402, 276.
5. a) B. Civalleri, F. Napoli, Y. Noël, C. Roetti, R. Dovesi, CrystEngComm 2006, 8, 364
6. b) L.-M. Yang, P. Vajeeston, P. Ravindran, H Fjellvag, M. Tilset, Inorg. Chem. 2010, 49, 10283
7. c) M. Ji, X. Lan, Z. Han, C. Hao, J. Qiu, Inorg. Chem. 2012, 51, 12389
8. d) L.-M. Yang, P. Ravindran, P. Vajeeston, S. Svelle, M. Tilset, Microporous Mesoporous Mater. 2013, 175, 50.
9. J. H. Choi, Y. J. Choi, J. W. Lee, W. H. Shin, J. K. Kang, Phys. Chem. Chem. Phys. 2009, 11, 628.
10. M. Fuentes-Cabrera, D. M. Nicholson, B. G. Sumpter, J. Chem. Phys. 2005, 123, 124713.
11. J. H. Choi, H. J. Jeon, K. M. Choi, J. K. Kang, J. Mater. Chem. 2012, 22, 10144.
12. a) A. Kuc, A. Enyashin, G. Seifert, J. Phys. Chem. B 2007, 111, 8179
13. b) C.-Kai Lin, D. Zhao, W.-Y. Gao, Z. Yang, J. Ye, T. Xu, Q. Ge, S. Ma, D.-J. Liu, Inorg. Chem. 2012, 51, 9039.
14. a) L.-M. Yang, P. Ravindran, P. Vajeeston, Mats Tilset, RSC Adv. 2012, 2, 1618
15. b) L.-M. Yang, P. Ravindran, P. Vajeeston, M. Tilset, J. Mater. Chem. 2012, 22, 16324
16. c) L.-M. Yang, P. Ravindran, M. Tilset, Inorg. Chem. 2013, 52, 4217.
17. L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga, M. H. Nilsen, S. Jakobsen, K. P. Lillerud, C. Lamberti, Chem. Mater. 2011, 23, 1700.
18. a) S. Takaishi, M. Hosoda, T. Kajiwara, H. Miyasaka, M. Yamashita, Y. Nakanishi, Y. Kitagawa, K. Yamaguchi, A. Kobayashi, H. Kitagawa, Inorg. Chem. 2009, 48, 9048
19. b) Y. Kobayashi, B. Jacobs, M. D. Allendorf, J. R. Long, Chem. Mater. 2010, 22, 4120
20. c) L. Sun, T. Miyakai, S. Seki, M. Dincǎ, J. Am. Chem. Soc. 2013, 135, 8185.
21. a) S. Patwardhan, A. A. Kocherzhenko, F. C. Grozema, L. D. A. Siebbeles, J. Phys. Chem. C 2011, 115, 11768
22. b) F. C. Grozema, L. D. A. Siebbeles, Int. Rev. Phys. Chem. 2008, 27, 87.
23. S. Biswas, M. Grzywa, H. P. Nayek, S. Dehnen, I. Senkovska, S. Kaskel, D. Volkmer, Dalton Trans. 2009, 33, 6487.
24. D. Denysenko, T. Werner, M. Grzywa, A. Puls, V. Hagen, G. Eickerling, J. Jelic, K. Reuter, D. Volkmer, Chem. Commun. 2012, 48, 1236.
25. D. Denysenko, M. Grzywa, M. Tonigold, B. Streppel, I. Krkljus, M. Hirscher, E. Mugnaioli, U. Kolb, J. Hanss, D. Volkmer, Chem. Eur. J. 2011, 17, 1837.
26. S. Biswas, M. Tonigold, M. Speldrich, P. Kögerler, M. Weil, D. Volkmer, Inorg. Chem. 2010, 49, 7424.
27. D. J. Tranchemontagne, J. L. Mendoza-Cortés, M. O'Keeffe, O. M. Yaghi, Chem. Soc. Rev. 2009, 38, 1257
28. N. A. Anurova, V. A. Blatov, G. D. Ilyushin, D. M. Proserpio, J. Phys. Chem. C 2010, 114, 10160.
29. a) E. B. Winston, P. J. Lowell, J. Vacek, J. Chocholoušová, J. Michl, J. C. Price, Phys. Chem. Chem. Phys. 2008, 10, 5188
30. b) S. Devautour-Vinot, G. Maurin, F. Henn, C. Serre, G. Férey, Phys. Chem. Chem. Phys. 2010, 12, 12478
31. c) S. Frunza, A. Schönhals, L. Frunza, P. Ganea, H. Kosslick, J. Harloff, A. Schulz, J. Phys. Chem. B 2010, 114, 12840
32. d) S. Devautour-Vinot, G. Maurin, C. Serre, P. Horcajada, D. Paula da Cunha, V. Guillerm, E. de Souza Costa, F. Taulelle, C. Martineau, Chem. Mater. 2012, 24, 2168
33. e) W. Zhang, H.-Y. Ye, R. Graf, H. W. Spiess, Y.-F. Yao, R.-Q. Zhu, R.-G. Xiong, J. Am. Chem. Soc. 2013, 135, 5230
34. f) A. B. Cairns, A. L. Goodwin, Chem. Soc. Rev. 2013, 42, 4881.
35. F. Kremer, A. Schönhals, (Eds.), Broadband Dielectric Spectroscopy, Springer, Berlin, Germany 2002.
36. a) A. R. Long, Adv. Phys. 1982, 31, 553
37. b) S. R. Elliott, Adv. Phys. 1987, 36, 135.
38. P. Lunkenheimer, U. Schneider, R. Brand, A. Loidl, Contemp. Phys. 2000, 41, 15.
39. P. Lunkenheimer, S. Krohns, S. Riegg, S. G. Ebbinghaus, A. Reller, A. Loidl, Eur. Phys. J. Special Topics 2010, 180, 61.
40. R. Brand, P. Lunkenheimer, A. Loidl, J. Chem. Phys. 2002, 116, 10386.
41. P. Mondal, P. Lunkenheimer, R. Böhmer, A. Loidl, F. Gugenberger, P. Adelmann, C. Meingast, J. Non-Cryst. Solids 1994, 468, 172-174.
42. A. Schönhals, in Broadband Dielectric Spectroscopy (Eds:, F. Kremer, A. Schönhals,), Springer, Berlin, Germany 2002, p. 225.
43. J. Barthel, R. Buchner, B. Wurm, J. Mol. Liq. 2002, 51, 98-99.
44. a) H. Vogel, Phys. Z. 1921, 22, 645
45. b) G. S. Fulcher, J. Am. Ceram. Soc. 1923, 8, 339
46. c) G. Tammann, W. Hesse, Z. Anorg. Allg. Chem. 1926, 156, 245.
47. C. A. Angell, J. Non-Cryst. Solids 1988, 102, 205.
48. F. Kremer, A. Huwe, M. Arndt, P. Behrens, W. Schwieger, J. Phys.: Condens. Matter 1999, 11, A175.
49. a) M. D. Ediger, C. A. Angell, S. R. Nagel, J. Phys. Chem. 1996, 100, 13200
50. b) P. G. Debenedetti, F. H. Stillinger, Nature 2001, 410, 259.
51. S. Riniker, A.-P. E. Kunz, W. F. van Gunsteren, J. Chem. Theory Comput. 2011, 7, 1469.
52. a) S. M. Sze, K. K. Ng, Physics of Semiconductor Devices, 3rd ed., Wiley-Interscience, Hoboken, NJ, USA 2006
53. b) J. Tauc, Mater. Res. Bull. 1970, 5, 721
54. c) D. L. Wood, J. Tauc, Phys. Rev. B 1972, 5, 3144.
55. A. B. P. Lever, Inorganic electronic spectroscopy, 2nd ed., Elsevier, 1984, p. 496.
56. Y.-Y. Liu, M. Grzywa, M. Tonigold, G. Sastre, T. Schüttrigkeit, N. S. Leeson, D. Volkmer, Dalton Trans. 2011, 40, 5926.
57. D. Denysenko, M. Grzywa, J. Jelic, K. Reuter, D. Volkmer, Angew. Chem. Int. Ed. 2014.
58. U. Schneider, P. Lunkenheimer, A. Pimenov, R. Brand, A. Loidl, Ferroelectrics 2001, 249, 89.
59. a) G. Kresse, J. Hafner, Phys. Rev. B 1993, 48, 13115
60. b) G. Kresse, J. Furthmüller,; Phys. Rev. B 1996, 54, 11169.
61. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
62. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
63. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, M. Levy, Phys. Rev. B 1996, 53, 3764.
64. E. N. Brothers, N. Edward, A. F. Izmaylov, J. O. Normand, V. Barone, G. E. Scuseria, J. Chem. Phys. 2008, 129, 011102.
65. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
66. J. Heyd, J. E. Peralta, G. E. Scuseria, R. L. Martin, J. Chem. Phys. 2005, 123, 174101.
67. J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
68. a) S. I. Gorelsky, AOMix: Program for Molecular Orbital Analysis, http://www.sg-chem.net/, University of Ottawa, version 6.8, 2013
69. b) S. I. Gorelsky, A. B. P. Lever, J. Organomet. Chem. 2001, 635, 187.