Open AccessElectronic and Photoelectrochemical Properties of Designed Cu(I) Complexes Anchoring with Efficient Donor and Acceptor Units as Sensitizer in DSSC Application
Author(s) -
Wichien SANG-AROON,
Vittaya AMORNKITBAMRUNG
Publication year - 2017
Publication title -
walailak journal of science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.146
H-Index - 15
eISSN - 2228-835X
pISSN - 1686-3933
DOI - 10.48048/wjst.2018.3198
Subject(s) - terpyridine , acceptor , dye sensitized solar cell , molecular orbital , photochemistry , homo/lumo , conjugated system , chemistry , density functional theory , ligand (biochemistry) , electron acceptor , materials science , molecule , computational chemistry , organic chemistry , electrolyte , biochemistry , physics , receptor , electrode , metal , condensed matter physics , polymer
In this work, we report the photoelectrochemical properties of 5 designed Cu(I) dyes by means of theoretical approach. The optimized geometries, molecular orbitals electron density and their energy level obtained from DFT/M06/LANL2DZ + DZVP method. The parameters relates to photoelectrochemical properties of these dyes were derived from orbital energy. For all complexes, molecular orbital energy levels meet the requirements for use as sensitizer in DSSC. Introducing the selected ligands has great effect to the MO energies as well as other properties. The quinozaline–2,3–dithiolate (1,2) is great as donor unit but their electrophilic indices indicate that they have less strength of being oxidized confirmed by and . So, dyes 1 and 2 are not properly suitable for using as sensitizer in DSSC. Surprisingly, hydroxamate ligand shows great potential acceptor unit for Cu(I) in either bipyridine or terpyridine complexes (dyes 3–5). These dyes present good computed photochemical properties. Thus, the designed dyes 3–5 studied in this work would be competent to provide promising sensitizers for photovoltaic application. Dye 3 is the most efficient, indicating that increasing chromophoric groups or conjugated bridges does not favor to EH-L, eVOC and LHE regards to 4 and 5.