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Electronic Excitation of Ru-N3 Dye Interfaced with TiO2Nanoparticles
JU Ming-Gang, LIANG Wan-Zhen * #
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005
*Correspondence author
#Submitted by
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Funding: The Ph.D. Programs Foundation of Ministry of Education of China（No.20120121110010）
Opened online:31 May 2016
Accepted by: none
Citation: JU Ming-Gang, LIANG Wan-Zhen.Electronic Excitation of Ru-N3 Dye Interfaced with TiO2Nanoparticles[OL]. [31 May 2016] http://en.paper.edu.cn/en_releasepaper/content/4694658
 
 
Reviews: A step-by-step theoretical protocol based on the density functional theory (DFT) and time-dependent DFT (TD-DFT) have been performed to study a Ruthenium polypyridyl complexes named N3 sensitized TiO2 solar cell including dye excitations and electron injection. Hybrid DFT XC functional B3LYP and PBE0, and recently proposed long-range corrected XC functional Cam-B3LYP have been applied, which provide reliable interfacial distances and interaction energies, and predict a significant excited-state charge transfer from the donor to the acceptor. Our study reveals three binding structures of the sensitizer anchored on a TiO2 surface. For the different anchoring modes, the possibility of a favorable electron transfer from the excited dye to the semiconductor conduction band (CB) are suggested. The three possible pathways are from the different parts of the excited dye to nanoparticle (TiO2){38}, resulting in the different timescale of the electron injections.
Keywords:Electronic Excitation; Electron injection; Interface; TiO2Nanoparticles
 
 
 

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