DFT and TD-DFT investigations of metal-free dye sensitizers for solar cells: Effects of electron donors and π-conjugated linker

Computational and Theoretical Chemistry - Tập 971 Số 1-3 - Trang 42-50 - 2011
Chin‐Kuen Tai1, Yu‐Jung Chen1, Hung-Wei Chang1, Pao-Ling Yeh1,2, Bo-Cheng Wang1
1Department of Chemistry, Tamkang University, Tamsui, 251, Taiwan
2General Education Center, Saint John's University, Tamsui 251, Taiwan

Tóm tắt

Từ khóa


Tài liệu tham khảo

Li, 2006, Sol. Energy Mater. Sol. Cells, 90, 549, 10.1016/j.solmat.2005.04.039

Robertson, 2006, Angew. Chem. Int. Ed., 45, 2338, 10.1002/anie.200503083

O’Regan, 1991, Nature, 353, 737, 10.1038/353737a0

Hagfeldt, 2000, Acc. Chem. Res., 33, 269, 10.1021/ar980112j

Grätzel, 2001, Nature, 414, 338, 10.1038/35104607

Dittrich, 2007, J. Phys. Chem. C, 111, 2265, 10.1021/jp065830z

Liu, 2007, Chem. Commun., 27, 2847, 10.1039/b700472a

Xia, 2007, J. Mater. Sci., 42, 6412, 10.1007/s10853-006-1184-3

Li, 2008, Inorg. Chem., 47, 2312, 10.1021/ic070139b

Tian, 2010, Dyes Pigm., 87, 181, 10.1016/j.dyepig.2010.03.029

Matsui, 2009, Dyes Pigm., 80, 233, 10.1016/j.dyepig.2008.07.010

Ma, 2009, Dyes Pigm., 82, 353, 10.1016/j.dyepig.2009.02.006

Gratzel, 2003, J. Photochem. Photobiol., C, 4, 145, 10.1016/S1389-5567(03)00026-1

Muller, 1993, J. Am. Chem. Soc., 115, 6382, 10.1021/ja00067a063

Nazeeruddin, 2001, J. Am. Chem. Soc., 123, 1613, 10.1021/ja003299u

Grätzel, 2005, Inorg. Chem., 44, 6841, 10.1021/ic0508371

Hara, 2003, J. Phys. Chem. B, 107, 597, 10.1021/jp026963x

Ma, 2008, Tetrahedron, 64, 345, 10.1016/j.tet.2007.10.094

Ehret, 2001, J. Phys. Chem. B, 105, 9960, 10.1021/jp011952+

Chen, 2005, J. Mater. Chem., 15, 1654, 10.1039/B418906J

Yao, 2003, J. Mater. Chem., 13, 1048, 10.1039/b300083b

Tian, 2008, J. Phys. Chem. C, 112, 11023, 10.1021/jp800953s

Zeng, 2010, Chem. Mater., 22, 1915, 10.1021/cm9036988

Li, 2009, Chem. Commun., 16, 2201, 10.1039/b822190a

Hagberg, 2008, J. Am. Chem. Soc., 130, 6259, 10.1021/ja800066y

Liang, 2007, J. Phys. Chem., 111, 4465

Choi, 2007, Tetrahedron, 63, 1553, 10.1016/j.tet.2006.12.013

Koumura, 2006, J. Am. Chem. Soc., 128, 14256, 10.1021/ja0645640

Hara, 2001, Chem. Commun., 569, 10.1039/b010058g

Wang, 2007, Adv. Mater., 19, 1138, 10.1002/adma.200601020

Hara, 2003, New J. Chem., 27, 783, 10.1039/b300694h

Balanay, 2007, Sol. Energy Mater. Sol. Cells, 91, 1775, 10.1016/j.solmat.2007.06.004

Lin, 2009, J. Phys. Chem. C, 113, 755, 10.1021/jp806777r

Ito, 2006, Adv. Mater., 18, 1202, 10.1002/adma.200502540

Schmidt-Mende, 2005, Adv. Mater., 17, 813, 10.1002/adma.200401410

Horiuchi, 2004, J. Am. Chem. Soc., 126, 12218, 10.1021/ja0488277

Zhang, 2009, J. Mol. Struct.: THEOCHEM, 899, 86, 10.1016/j.theochem.2008.12.015

Kurashige, 2007, J. Phys. Chem. A, 111, 10.1021/jp0720688

Duncan, 2008, J. Am. Chem. Soc., 130, 9756, 10.1021/ja800268x

Rego, 2003, J. Am. Chem. Soc., 125, 7989, 10.1021/ja0346330

Guo, 2008, J. Phys. Chem. C, 112, 16655, 10.1021/jp802007h

Hagberg, 2006, Chem. Commun., 2245, 10.1039/b603002e

Huang, 2008, J. Phys. Chem. C, 112, 19739, 10.1021/jp806606h

Shen, 2009, Dyes Pigm., 83, 187, 10.1016/j.dyepig.2009.04.005

Zhang, 2009, Dyes Pigm., 81, 224, 10.1016/j.dyepig.2008.10.012

Shang, 2010, Dyes Pigm., 87, 249, 10.1016/j.dyepig.2010.03.034

Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Miehlich, 1989, Chem. Phys. Lett., 157, 200, 10.1016/0009-2614(89)87234-3

Lee, 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Casida, 1995, Time dependent density functional response theory for molecules, vol. 1, 155

Casida, 1998, J. Chem. Phys., 108, 4439, 10.1063/1.475855

Barone, 1998, J. Phys. Chem. A, 102, 1995, 10.1021/jp9716997

Cossi, 2003, J. Comput. Chem., 24, 669, 10.1002/jcc.10189

M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.04, Gaussian Inc., Wallingford, CT, 2004.

Watson, 2005, Annu. Rev. Phys. Chem., 56, 119, 10.1146/annurev.physchem.56.092503.141142

Lundqvist, 2006, Int. J. Quantum Chem., 106, 3214, 10.1002/qua.21088

Casida, 2009, J. Mol. Struct.: THEOCHEM, 914, 914, 10.1016/j.theochem.2009.08.013