CAJ | 학술논문

目的通过理论计算及其结果分析，对影响有机太阳能电池光电转换效率的主要因素提供有价值的理论线索。方法基于包含链间相互作用的扩展的Su—Schrieffer-Heeger（SSH）模型，利用非绝热分子动力学方法，研究了两条耦合的有机共轭聚合物链中场诱导链间极化子激子的动力学演化过程。结果当电场达到临界值，链间极化子激子将克服链间相互作用而形成自由的带电极化子。结论由于链间极化子比链内极化子激子更容易被电场解体，从而有利于荷电载流子的生成。
목적통과이론계산급기결과분석，대영향유궤태양능전지광전전환효솔적주요인소제공유개치적이론선색。방법기우포함련간상호작용적확전적Su—Schrieffer-Heeger（SSH）모형，이용비절열분자동역학방법，연구료량조우합적유궤공액취합물련중장유도련간겁화자격자적동역학연화과정。결과당전장체도림계치，련간겁화자격자장극복련간상호작용이형성자유적대전겁화자。결론유우련간겁화자비련내겁화자격자경용역피전장해체，종이유리우하전재류자적생성。
Objective To provide valuable theoretical clues for the main factors affecting the photoelec- tric conversion efficiency in organic solar cells with theoretical calculation and result analysis. Methods Within an extended Su-Schrieffer-Heeger model including interchain interactions, the dynamic euolution of the interchain polaron-exciton dissociation induced by an external electric field was investigated by using a nonadiabatic molecular dynamics. Results With critical electric field, the interchain polaron-exciton will be dissociated into free charged polarons, by overcoming interchain interaction. Conclusion The process that interchain polaron-exciton is dissociated by electronic field is easier than that of intrachain polaron-ex- citon. So the charged carriers are generated easily.