Paci Irina, Johnson Justin C, Chen Xudong, Rana Geeta, Popović Duska, David Donald E, Nozik Arthur J, Ratner Mark A, Michl Josef
Department of Chemistry and Materials Research Center, Northwestern University, Evanston, IL 60208, USA.
J Am Chem Soc. 2006 Dec 27;128(51):16546-53. doi: 10.1021/ja063980h.
We discuss possible improvements in the efficiency of dye-sensitized photovoltaic cells using dyes capable of singlet fission into two triplets, thus producing two electron-hole pairs from a single photon. It is pointed out that, in addition to derivatives of large alternant hydrocarbons, those of biradicals are also likely candidates for a favorable ordering of excited-state energy levels, E(T2), E(S1) > 2E(T1). A large number of potentially favorable structures has been examined by the semiempirical Pariser-Parr-Pople method and some also by the time-dependent density functional theory method. Several likely candidates have been identified for experimental examination.
我们讨论了使用能够通过单重态裂变产生两个三重态从而从单个光子产生两个电子 - 空穴对的染料来提高染料敏化光伏电池效率的可能改进方法。需要指出的是，除了大的交替烃衍生物外，双自由基衍生物也可能是有利于激发态能级有序排列（E(T2)，E(S1) > 2E(T1)）的候选材料。我们通过半经验的帕里泽 - 帕尔 - 波普尔方法研究了大量潜在的有利结构，部分结构还通过含时密度泛函理论方法进行了研究。已经确定了几个可能的候选材料用于实验研究。
