钌、铱配合物的计算研究及绿色替代物的研究进展
Computational Studies of Ruthenium and Iridium Complexes for Energy Sciences and Progress on Greener Alternatives
摘要：
能源科学试图通过更清洁的能源、新的替代能源和更有效地利用现有能源来满足世界范围内日益增长的能源需求以及可持续性目标。这些目标完全符合绿色化学的原则。本章介绍的是从光中产生电和从电中产生光的装置。主要重点是钌和铱配合物的光性能，这已被证明是构思光活化器件的丰富灵感来源，包括有机光伏（OPV）电池和有机发光二极管（OLED）。本章回顾了重要的已经在使用和潜在的应用钌和铱络合物为基础的光电器件，包括其功能背后的基本机制和它的调查，通过计算化学方法。它突出了从计算研究中获得的信息的作用，用于设计更有效的光电器件。最后一部分补充了论述，回顾了OPV和OLED的绿色替代品的进展。
英文摘要：
The energy sciences attempt to meet the increasing world-wide need for energy, as well as sustainability goals, by cleaner sources of energy, by new alternative sources of energy, and by more efficient uses of available energy. These goals are entirely consistent with the principles of green chemistry. This chapter concerns devices for creating electricity from light and for creating light from electricity. The major focus is on the photoproperties of ruthenium and iridium complexes, which have been proven to be a rich source of inspiration for conceiving photoactivated devices, including organic photovoltaic (OPV) cells and organic light emitting diodes (OLEDs). The chapter reviews important already-in-use and potential applications of ruthenium and iridium complex-based photodevices, including the underlying mechanism behind their functioning and its investigation through computational chemistry approaches. It highlights the role of the information obtained from computational studies for the design of more efficient photodevices. The final part complements the discourse with a review of the progress on greener alternatives for OPVs and OLEDs.
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