Influence of dye-TiO2 interface on DSSCs efficiency:a theoretical exploration with ruthenium dye

来源 :第十三届全国计算机化学学会会议 | 被引量 : 0次 | 上传用户：lixuechao0926

【摘要】

：

　　Density functional theory(DFT)and time-dependent DFT(TD-DFT)approaches were applied to explore the influence of dye-TiO2 interface structures on the dye sen

【作者】

：

Ling-JunHe;JianWang;Hong-XingZhang;

【机构】

：

Institute of Theoretical Chemistry,Jilin University,Changchun 130023

【出处】

：

第十三届全国计算机化学学会会议

【发表日期】

：

2015年期

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　　Density functional theory(DFT)and time-dependent DFT(TD-DFT)approaches were applied to explore the influence of dye-TiO2 interface structures on the dye sensitized solar cells(DSSCs)efficiency by taking heteroleptic Ru(Ⅱ)dye as an example.Through the discussion of the frontier molecular orbitals and the requirement for charge transfer in energy level,the fully deprotonated form is proved to be capable the application.

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Influence of dye-TiO2 interface on DSSCs efficiency:a theoretical exploration with ruthenium dye

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