【摘 要】
：
The geometries,electronic structures,absorption spectra and the character of excited state for the reported p-type sensitizers O2,O6 and O7 and designed 1-5 with different π-linkers were investigated
【机 构】
：
Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchu
论文部分内容阅读
The geometries,electronic structures,absorption spectra and the character of excited state for the reported p-type sensitizers O2,O6 and O7 and designed 1-5 with different π-linkers were investigated by DFT and TDDFT calculations,to reveal the influences of π-linkers on the performance of DSSCs[1].It is found that the higher IPCE of O7 as compared to O6 stems from the improved light harvesting efficiency(LHE)and the efficient regeneration.As for O2 and O6 with comparable IPCE,the slightly increased Jsc for O2 can be mainly ascribed to the better spectrum matching with solar spectrum.The results revealed that the calculated photoinduced electron-hole separation distance(DCT)for reported sensitizers is well correlated with the measured electron lifetime pertaining to Voc.Importantly,dye 4 may be a promising candidate for the p-type sensitizer due to the red-shifted absorption,larger LHE and longer DCT in comparison with prototype O7.
其他文献
A general method for analyzing the character of singly excited states of aggregates in terms of charge transfer(CT)and neutral excited(NE)configurations is proposed.The method is designed for systems
On the basis of density functional theory and its time-dependent extension,the S0→S1 absorption spectrum of phenanthrene and naphthalene were simulated using the Franck-Condon(FC)approximation includi
Solar power utilization plays an important role in turning energy systems towards sustainability.The dye-sensitized solar cell is the only solar cell that mimics the photosynthesis process in a green
The softness and anisotropy of organic semiconductors offer them unique properties.Recently,solution-sheared thin-films of 6,13-bis(triisopropylsilylethynyl)pentacene(TIPS-P)with nonequilibrium single
Nearly free electron(NFE)states on smooth atomic surfaces in 2D materials are an important kind of electronic states.As states mainly distributed in free space,they can provide ideal transport channel
Chemical bond is a fundamental concept in chemistry to describe the attraction between atoms in substances.Nowadays,an increasing number of chemists have focused on the two-electron/multicenter bond(2
In this work,a series of molecular dynamics simulations have been carried out to investigate the structure and dynamics properties of protic ionic liquid(IL)ethylammonium nitrate(EAN)at various temper
Grain boundary(GB),an intrinsic topological defect of polycrystalline materials.[1,2] To understand the effect of topological defects on the Li adsorption on graphene,we have performed the first-princ
本文采用DFT和TD-DFT方法对一系列Cu(Ι)(POP)(N^N)配合物(如图1)的基态和三重激发态结构进行优化,并在激发态基础上得到其磷光性质(如图2和表1).Cu1-Cu3的ΔE(T1-S1)较低,Cu4的最大,所以Cu1-Cu3有较快的系间窜跃速率(kISC).Cu4的ΔE(T1-S0)比Cu1-Cu3的大,所以其knr较大.同时,与Cu4相比,Cu1-Cu3因其低的ΔE(T1-S1)和
The C-H activation/functionalization reactions catalyzed by transition metals continue to be a hot topic in modern organic synthesis for the efficient and straightforward construction of C-X bonds [1]