Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell  

作　　者：WANG Shuo GAO Yu SU Xiaofang YAN Likai 

机构地区：[1]Institute of Functional Materials, Chemistry and Local United Engineering Lab for Power Battery, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P R. China

出　　处：《Chemical Research in Chinese Universities》2018年第5期767-771,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（Nos.21571031, 21131001）.

摘　　要：Based on spiro[fhiorene-9,90-xanthene]（SFX, dye 1）, the Lindqvist-type polyoxometalate（POM） functio- nalized with SFX and its derivatives（dyes 2--4） used in dye-sensitized solar cells（DSSCs） were designed and inves- tigated with the density functional theory（DFT） and time-dependent DFT（TD-DFT） calculations. The results indicate that Lindqvist-type POM is the main contribution to the lowest unoccupied molecular orbital（LUMO） and affects the LUMO energies of dyes 2--4. The maximum absorptions of the designed dyes containing POM（dyes 2--4） are red shifted comparing with that of dye 1. The introduction of electron-donating group onto SFX segment is helpful to red shift the absorption spectra. The major factors affecting the performance of DSSCs, including light harvesting and electron injection were evaluated. Considering the absorption spectra and photovoltaic parameters, dyes 3 and 4 are promising high performance dye sensitizers in n-type DSSCs.Based on spiro[fhiorene-9,90-xanthene]（SFX, dye 1）, the Lindqvist-type polyoxometalate（POM） functio- nalized with SFX and its derivatives（dyes 2--4） used in dye-sensitized solar cells（DSSCs） were designed and inves- tigated with the density functional theory（DFT） and time-dependent DFT（TD-DFT） calculations. The results indicate that Lindqvist-type POM is the main contribution to the lowest unoccupied molecular orbital（LUMO） and affects the LUMO energies of dyes 2--4. The maximum absorptions of the designed dyes containing POM（dyes 2--4） are red shifted comparing with that of dye 1. The introduction of electron-donating group onto SFX segment is helpful to red shift the absorption spectra. The major factors affecting the performance of DSSCs, including light harvesting and electron injection were evaluated. Considering the absorption spectra and photovoltaic parameters, dyes 3 and 4 are promising high performance dye sensitizers in n-type DSSCs.

关 键 词：POLYOXOMETALATE Dye-sensitized solar cell Density functional theory Absorption spectrum 

分 类 号：O641[理学—物理化学] TM914.42[理学—化学]