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.
机构:E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
Qu SanYin
Hua JianLi
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机构:E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
Hua JianLi
Tian He
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E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R ChinaE China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
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Hongik Univ, Dept Informat Display, Seoul 121791, South KoreaHongik Univ, Dept Informat Display, Seoul 121791, South Korea
Kwon, Dong Yuel
Chang, Dong Min
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Hongik Univ, Dept Informat Display, Seoul 121791, South KoreaHongik Univ, Dept Informat Display, Seoul 121791, South Korea
Chang, Dong Min
Kim, Young Sik
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Hongik Univ, Dept Informat Display, Seoul 121791, South Korea
Hongik Univ, Dept Sci, Seoul 121791, South KoreaHongik Univ, Dept Informat Display, Seoul 121791, South Korea
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Natl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, IndiaNatl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, India
Ramkumar, Sekar
Manoharan, Subbaiah
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Natl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, IndiaNatl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, India
Manoharan, Subbaiah
Anandan, Sambandam
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Natl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, IndiaNatl Inst Technol, Dept Chem, Nanomat & Solar Energy Convers Lab, Tiruchirappalli 620015, Tamil Nadu, India