【摘 要】
：
A series of acene-modified zinc porphyrins dyes(benzene to pentacene,denoted as LAC-1 to LAC-5)are investigated as porphyrin sensitizers for application in dye-sensitized solar cells(DSSCs).[1] Their
【机 构】
：
Key Laboratory of Biobased Materials,Qingdao Institute of Bioenergy and Bioprocess Technology,Chines
论文部分内容阅读
A series of acene-modified zinc porphyrins dyes(benzene to pentacene,denoted as LAC-1 to LAC-5)are investigated as porphyrin sensitizers for application in dye-sensitized solar cells(DSSCs).[1] Their electronic and optical properties have been investigated by means of density functional theory(DFT)and time dependent DFT(TDDFT)methods.Computaional results show that from LAC-1 to LAC-5 with increasing sizes of the acenes,the theoretical energy gaps between ground state oxidation potential(GSOP)and excited state oxidation potential(ESOP)decrease,and the absorption spectra are systematically broadened and red-shifted.In addition,LAC dyes have appropriate energy-level arrangements of frontier orbitals to keep excellent balance between electron injection and regeneration of oxidized dyes.Then we chose the best performance LAC-3 dye in experiment,modeling LAC-3/TiO2 electronic properties,band energies and density of states of dye/TiO2 interfaces in both the cluster and periodic levels.[2] As a result,the cluster and periodic modles have the similar results for LAC-3/TiO2 system.Finally,some suggestions on the electron injection mechanism,based on a simple but physically sound model to estimate the electron injection,will be given.
其他文献
Based on our previous work,[1,2] the molecular dynamics simulations and first-principles quantum mechanical/molecular mechanical free energy calculations(QM/MM-FE)have been performed to provide the de
Application of the electronic circular dichroism(ECD)has been proved to be practical and reliable,especially when the molecule has high conformational flexibility.This method is superior to optical ro
The catalytic cycle of α-ketoglutarate(α-KG)dependent non-heme Fe(II)halogenase SyrB2 was studied by hybrid QM/MM approach.Our results show that with the native substrate(L-Thr),only the quintet spin
Tetrabromobisphenol A(TBBPA),a widely used brominated flame retardant,is harmful to human and wildlife in various aspects as an endocrine disruptor.The DFT calculations both in gaseous phase and aqueo
本文针对在生命和材料科学中有广泛应用、具有典型的pi-pi 相互作用的苯分子，构建并对比了两种适用于苯分子的粗粒化模型：不带电荷的三点模型和带电荷的四点模型。粗粒化粒子的质量通过转动惯量确定，电荷分布通过分子四极距确定；分子在模拟中用刚性结构，无分子内作用能；分子间作用力用LJ(12-6)和库仑势函数表达，而参数通过拟合径向分布函数、气液相平衡共存曲线和晶体的密度和升华焓确定。三点模型可以准确的描
In order to study the influence of molecular structure on the formation of a monolayer,two molecules have been considered,namely N-stearoyldopamine(DOPA)and 4-stearyl-catechol(ST).The difference betwe
The explicitly polarized force field model is indispensable in the simulation of protein crystal due to its particular electrostatic environment which is different from that in water solution.The pola
Mad2 protein with two distinct conformations of open-and closed-states is a key player in the spindle checkpoint.The closed Mad2 state is more active than the open one.We carried out conventional and
The accumulation in the brain of amyloid deposits or plaques made of the amyloid β-protein(Aβ)is a hallmark of Alzheimers disease.1,2 Recently many therapeutic efforts have focused on inhibiting the f
Protein-based self-assembled nanomaterials are arousing more and more interest due to their attractive biocompatibility.Stable Protein 1(SP1),due to its exceptionally thermal and chemical stability to