CAJ | 학술논문

利用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT),分别基于B3LYP和PBE1PBE方法研究了一系列含有不同给电子基团的吲哚染料分子(ID1-ID3)的电子结构和吸收光谱性质.重点比较了不同电子给体对染料的分子结构、吸收光谱以及其在电池中的光伏性能的影响.结果表明从ID1、ID2到ID3,随着电子给体中苯环数日的增加,吲哚分子上的共轭效应逐渐增大,导致吲哚分子最高占据分子轨道-最低未占据分子轨道(HOMO-LUMO)之间的能隙变窄,分子的吸收光谱发生红移.染料分子的吸收光谱和LUMO能级分别影响染料的吸光效率和光电转化过程中电子的注入过程,从而使其二者成为决定电池光伏性能的重要参数.综合考虑上述两个参数对电池性能的贡献,通过理论研究证实,在ID1-ID3系列染料中,ID3具有较长的吸收谱带、较大的分子消光系数和合适的LUMO能级,从而表现出最为优越的光伏性能,这与实验得出的结论很好地吻合.
이용밀도범함이론(DFT)화함시밀도범함이론(TD-DFT),분별기우B3LYP화PBE1PBE방법연구료일계렬함유불동급전자기단적신타염료분자(ID1-ID3)적전자결구화흡수광보성질.중점비교료불동전자급체대염료적분자결구、흡수광보이급기재전지중적광복성능적영향.결과표명종ID1、ID2도ID3,수착전자급체중분배수일적증가,신타분자상적공액효응축점증대,도치신타분자최고점거분자궤도-최저미점거분자궤도(HOMO-LUMO)지간적능극변착,분자적흡수광보발생홍이.염료분자적흡수광보화LUMO능급분별영향염료적흡광효솔화광전전화과정중전자적주입과정,종이사기이자성위결정전지광복성능적중요삼수.종합고필상술량개삼수대전지성능적공헌,통과이론연구증실,재ID1-ID3계렬염료중,ID3구유교장적흡수보대、교대적분자소광계수화합괄적LUMO능급,종이표현출최위우월적광복성능,저여실험득출적결론흔호지문합.
The electronic structures and absorption spectra of indoline dyes containing different donors (ID1 -ID3) were investigated by density functional theory (DFT) and time-dependent DFT,at the B3LYP and PBEIPBE levels,respectively.The effects of the donor moieties on the molecular structures,absorption spectra,and photovoltaic performance have been compared.The results indicate the increase in the number of phenyl groups in the donor decreases the highest occupied molecular orbital-the lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and red-shifts the absorption band.This is related to the increased conjugation from ID1 to ID2 and ID3.The absorption spectra and LUMO energy level act as two criteria for the photovoltaic performance of a dye by determining the light harvesting efficiency and charge injection process,respectively.Considering the above two factors' contribution to the performance of a photovoltaic cell,ID3 with a long absorption band and high extinction coefficient,as well as a favorable LUMO energy level has been confirmed theoretically to be the best dye of ID1-ID3,which is consistent with experiment results.