Research Papers

Theoretical Study on Ru2+, Cu+, and Fe2+ Complexes Toward the Application in Dye Sensitized Solar Cell

[+] Author and Article Information
Nguyen Ngoc Ha, Dang Xuan Thu

Department of Chemistry,
Hanoi National University of Education,
136 XuanThuy Street,
Hanoi 10000, Vietnam

Mai Anh Tuan

International Training Institute for
Materials Science,
Hanoi University of Science and Technology,
No. 1, Dai Co Viet Road,
Hanoi 10000, Vietnam

Luong T. Thu Thuy

Department of Chemistry,
Hanoi National University of Education,
136 XuanThuy Street,
Hanoi 10000, Vietnam
e-mail: thuyltt@hnue.edu.vn

Contributed by the Solar Energy Division of ASME for publication in the JOURNAL OF SOLAR ENERGY ENGINEERING: INCLUDING WIND ENERGY AND BUILDING ENERGY CONSERVATION. Manuscript received February 20, 2014; final manuscript received August 24, 2014; published online September 30, 2014. Assoc. Editor: Santiago Silvestre.

J. Sol. Energy Eng 137(2), 021006 (Sep 30, 2014) (5 pages) Paper No: SOL-14-1069; doi: 10.1115/1.4028582 History: Received February 20, 2014; Revised August 24, 2014

This paper reports the application of the Ru2+, Cu+, and Fe2+ complexes in form of RuL2(SCN)2, CuL2(SCN)2 for dye-sensitized solar cell (DSSC) development. The calculation results, given by quantum chemistry, demonstrated that the complex containing copper is more suitable than the one containing iron. The modification of Cu(I) complex by using various numbers of ligands enhanced photon absorption capacity as well as the absorption range. The addition of an organic ligand such as an electron attraction group to the benzene ring gave a better result as compared to the inorganic ones. Based on the analysis conducted, CuM2(SCN)2 is considered as potential material for N3 replacement.

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Grahic Jump Location
Fig. 1

Structure and operation mechanism of a DSSC

Grahic Jump Location
Fig. 2

(a) The computational UV–VIS spectra; (b) HOMO; and (c) LUMO of N3

Grahic Jump Location
Fig. 3

DOS of AO d (of Ru2+) in N3

Grahic Jump Location
Fig. 4

The computational UV–VIS spectra of FeL2(SCN)2 and CuL2(SCN)2

Grahic Jump Location
Fig. 5

The computational HOMO and LUMO of CuL2(SCN)2−

Grahic Jump Location
Fig. 6

(a) The computational UV–VIS spectra and (b) HOMO of CuM2(SCN)2−



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