We study the optoelectronic properties of some recently synthesized D-A-D chromophores which are susceptible for superior intramolecular charge transfer (ICT) property. Our first principle calculations reveal that, the chromophores have enhanced charge transfer probability in the excited state in comparison to their corresponding ground states indicating faster electron injection at the interface of dye-semiconductor composites. We compute the photovoltaic properties of the dyes with and without substitution and way out a root for optimizing the device performance. Finally, dye-TiO2 QD composite systems are studied as a model for realistic photovoltaic device. (C) 2016 Elsevier B.V. All rights reserved.
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E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R China
Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, Lab Photon & Interfaces, CH-1015 Lausanne, SwitzerlandE China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
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E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R ChinaE China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
机构:
E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R ChinaE China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
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E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
E China Univ Sci & Technol, Inst Fine Chem, Shanghai 200237, Peoples R ChinaE China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
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Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R ChinaDalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
Yang, Xichuan
Zhao, Jianghua
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Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R ChinaDalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
Zhao, Jianghua
Wang, Lei
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Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R ChinaDalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
Wang, Lei
Tian, Jie
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Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R ChinaDalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
Tian, Jie
Sun, Licheng
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Dalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
KTH Royal Inst Technol, Sch Chem Sci & Engn, Dept Chem, S-10044 Stockholm, SwedenDalian Univ Technol, DUT KTH Joint Educ & Res Ctr Mol Devices, State Key Lab Fine Chem, Dalian 116024, Peoples R China
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NE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R ChinaNE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R China
Shan, Chun-Hui
Zhang, Hong
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NE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R ChinaNE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R China
Zhang, Hong
Chen, Wei-Lin
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NE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R ChinaNE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R China
Chen, Wei-Lin
Su, Zhong-Min
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NE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R ChinaNE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R China
Su, Zhong-Min
Wang, En-Bo
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NE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R ChinaNE Normal Univ, Key Lab Polyoxometalate Sci, Minist Educ, Dept Chem, Renmin St 5268, Changchun 130024, Jilin, Peoples R China
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Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Adv Mat Lab, Shanghai 200438, Peoples R ChinaFudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Jiang, Shenghui
Fan, Suhua
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Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Adv Mat Lab, Shanghai 200438, Peoples R China
Fuyang Normal Coll, Coll Chem & Chem Engn, Fuyang 236037, Anhui, Peoples R ChinaFudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fan, Suhua
Lu, Xuefeng
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Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Adv Mat Lab, Shanghai 200438, Peoples R ChinaFudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Lu, Xuefeng
Zhou, Gang
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Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Adv Mat Lab, Shanghai 200438, Peoples R ChinaFudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Zhou, Gang
Wang, Zhong-Sheng
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Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China
Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Adv Mat Lab, Shanghai 200438, Peoples R ChinaFudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Shanghai 200438, Peoples R China