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1、目錄摘要...............................................................IAbstract...........................................................III第一節(jié)前言..........................................................11.1選題背景.......................................................11.1.1有機(jī)太陽(yáng)能電池的發(fā)展歷程.
2、...................................11.1.2有機(jī)太陽(yáng)能電池的器件構(gòu)造與工作原理..........................21.1.3有機(jī)太陽(yáng)能電池的光伏材料....................................31.2選題意義.......................................................51.3研究?jī)?nèi)容.......................................................6參考文獻(xiàn)..............
3、.............................................7第二節(jié)理論基礎(chǔ).....................................................112.1計(jì)算化學(xué)基本概念..............................................112.2密度泛函理論（DFT）...........................................122.1.1基本原理................................................
4、...122.1.2常用的DFT方法.............................................132.2含時(shí)密度泛函理論(TD-DFT)......................................142.3馬庫(kù)斯電荷轉(zhuǎn)移理論............................................142.4有機(jī)太陽(yáng)能電池光電轉(zhuǎn)化效率....................................16參考文獻(xiàn)...........................................
5、...............18第三節(jié)吡咯并吡咯二酮類非富勒烯小分子受體材料結(jié)構(gòu)修飾及其光電性質(zhì)的研究..................................................................213.1引言..........................................................213.2計(jì)算詳情......................................................223.3結(jié)果討論............................
6、..........................243.3.1光電轉(zhuǎn)換機(jī)制...............................................243.3.2基態(tài)結(jié)構(gòu)性質(zhì)...............................................253.3.3電子性質(zhì)...................................................253.3.4光學(xué)性質(zhì)...................................................273.3.5電子轉(zhuǎn)移性質(zhì)
7、...............................................303.4總結(jié)..........................................................32參考文獻(xiàn)..........................................................33第四節(jié)理論研究以噻吩和苯環(huán)為中間單元的小分子供體材料的光電性能.....414.1引言..........................................................414.
8、2計(jì)算方法..............
