Charge Separation Dynamics and Opto-Electronic Properties of a Diaminoterephthalate-C_(60) Dyad

Stefano Pittalis; Alain Delgado; Joerg Robin; Lena Freimuth; Jens Christoffers; Christoph Lienau; Carlo Andrea Rozzi

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Charge Separation Dynamics and Opto-Electronic Properties of a Diaminoterephthalate-C_(60) Dyad

机译：二氨基对苯二酸酯-C_（60）Dyad的电荷分离动力学和光电性质

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A novel dyad composed of a diaminoterephthalate scaffold, covaiently linked to a fullerene derivative, is explored as a nanosized charge separation unit powered by solar energy. Its opto-electronic properties are studied and the charge separation rate is determined. Simulations of the coupled electronic and nuclear dynamics in the Ehrenfest approximation are carried out on a sub 100 fs time scale after photoexcitation in order to gain insights about the mechanisms driving the charge separation. In particular, the role of vibronic coupling and of the detailed morphology are highlighted.

机译：一种新型的由二氨基对苯二酸酯支架组成的新型二元体，与富勒烯衍生物紧密连接，是一种由太阳能驱动的纳米级电荷分离装置。研究了其光电性能，并确定了电荷分离率。光激发后，在不到100 fs的时间尺度上，进行了Ehrenfest近似中耦合的电子和核动力学的仿真，以了解驱动电荷分离的机理。特别强调了振动耦合的作用和详细的形态。

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《Advanced Functional Materials》 |2015年第13期|2047-2053|共7页
作者
Stefano Pittalis; Alain Delgado; Joerg Robin; Lena Freimuth; Jens Christoffers; Christoph Lienau; Carlo Andrea Rozzi;
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Istituto Nanoscienze-CNR via Campi 213a 41125, Modena, Italy;

Istituto Nanoscienze-CNR via Campi 213a 41125, Modena, Italy,Centro de Aplicaciones Tecnologicas y Desarrollo Nuclear Calle 30 # 502 11300, Havana, Cuba;

Institut fuer Physik and Center of Interface Science Carl von Ossietzky Universitaet 26111, Oldenburg, Germany;

Institut fuer Chemie and Center of Interface Science Carl von Ossietzky Universitaet 26111, Oldenburg, Germany;

Institut fuer Chemie and Center of Interface Science Carl von Ossietzky Universitaet 26111, Oldenburg, Germany;

Institut fuer Physik and Center of Interface Science Carl von Ossietzky Universitaet 26111, Oldenburg, Germany;

Istituto Nanoscienze-CNR via Campi 213a 41125, Modena, Italy;

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3. Potoinduced Charge Separation and Charge Recombination in [60]Fullerene-(Benzothiadiazole-Triphenylamine)Based Dyad in Polar Solvents [J] . Atula S.D.Sandanayaka, Kyohei Matsukawa, Tsutomu Ishi-i, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第52期

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4. DUAL-STEP CHARGE-SEPARATION IN RETINYL-C_(60) DYAD IN POLAR SOLVENTS [C] . Osamu Ito, Mariko Yamazaki, Mamoru Fujitsuka International Symposium on Fullerenes 2000 Vol.8: Electrochemistry and Photochemistry, May 14-18, 2000, Toronto . 2000

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机译：高光稳定性芴基 - 二氰乙烯基化[60]富勒烯二元体的宽带双光子吸收特性（postprint）。

Charge Separation Dynamics and Opto-Electronic Properties of a Diaminoterephthalate-C_(60) Dyad

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