有機太陽能電池供體材料的設(shè)計和理論研究.pdf

1、目錄摘要...........................................................IAbstract........................................................III第一節(jié)前言......................................................11.1有機太陽能電池的結(jié)構(gòu)和工作原理...........

2、..................11.1.1有機太陽能電池結(jié)構(gòu).....................................11.1.2有機太陽能電池工作原理..................................21.2有機太陽能電池國內(nèi)外研究現(xiàn)狀................................21.3有機太陽能電池活性層材料.................................

3、..31.3.1聚合物供體材料..........................................31.3.2小分子供體材料.........................................51.3.3受體材料................................................51.4主要研究意義.........................................

4、.......5參考文獻.......................................................7第二節(jié)基本理論.................................................132.1密度泛函理論(DFT).........................................132.1.1基本原理............................

5、..................142.2含時密度泛函理論(TDDFT)..................................152.3Marcus電荷轉(zhuǎn)移理論........................................16參考文獻......................................................18第三節(jié)缺電子基團引入對苯并二噻吩基二維共聚物供體性能的影響

6、研究.213.1前言.......................................................213.2計算詳情..................................................233.3結(jié)果和討論................................................233.3.1基態(tài)結(jié)構(gòu)和分子軌道......................

7、..............233.3.2前線分子軌道..........................................243.3.3吸收光譜..............................................263.3.4電荷傳輸性質(zhì)..........................................283.4結(jié)論................................