有机太阳能电池小分子供受体材料光电性能的理论研究

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1、目录摘要...............................................................IAbstract...........................................................III第一节前言..........................................................11.1选题背景.......................................................11.1.1有机太阳能电池的发展历程.

2、...................................11.1.2有机太阳能电池的器件构造与工作原理..........................21.1.3有机太阳能电池的光伏材料....................................31.2选题意义.......................................................51.3研究内容.......................................................6参考文献..............

3、.............................................7第二节理论基础.....................................................112.1计算化学基本概念..............................................112.2密度泛函理论（DFT）...........................................122.1.1基本原理................................................

4、...122.1.2常用的DFT方法.............................................132.2含时密度泛函理论(TD-DFT)......................................142.3马库斯电荷转移理论............................................142.4有机太阳能电池光电转化效率....................................16参考文献...........................................

5、...............18第三节吡咯并吡咯二酮类非富勒烯小分子受体材料结构修饰及其光电性质的研究..................................................................213.1引言..........................................................213.2计算详情......................................................223.3结果讨论............................

6、..........................243.3.1光电转换机制...............................................243.3.2基态结构性质...............................................253.3.3电子性质...................................................253.3.4光学性质...................................................273.3.5电子转移性质

7、...............................................303.4总结..........................................................32参考文献..........................................................33第四节理论研究以噻吩和苯环为中间单元的小分子供体材料的光电性能.....414.1引言..........................................................414.

8、2计算方法..............