title: Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high-performance p-type, dye-sensitized solar cells (DSSCs).
abstract: Polyoxometalate (POM)-based organic-inorganic hybrid systems are designed as p-type dyes containing double D-A1-π-A2 chains. The A1 spacers are thiophene, 1,2,3-triazole, 1,3,4-oxadlazole, thienothiadiazole units or their combinations and the A2 spacer is hexamolybdate. The electronic structures, absorption spectra, and electronic transition characteristics of systems were systematically studied on the basis of density functional theory (DFT) and time-dependent DFT (TDDFT). The highest occupied molecular orbital (HOMO) levels of systems were below the valence bond (VB) of NiO and the lowest unoccupied molecular orbital (LUMO) levels of studied systems were higher than the I2/I3(-) redox level, which benefit hole injection and dye regeneration. The HOMOs of systems were predominantly delocalized over the organic groups and Mo[triple bond, length as m-dash]N, which are more helpful to hole injection than systems . Introduction of thienothiadiazole units is an effective way to improve the light absorption ability of dyes, and inserting thiophene and 1,2,3-triazole as A1 spacers can increase the efficiency of dye in dye-sensitized solar cells (DSSC).
authors.affiliation: Institute of Functional Material Chemistry, Key Laboratory of Polyoxometalate Science of Ministry of Education, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China. yanlk924@nenu.edu.cn zmsu@nenu.edu.cn.
authors.forename: Ting
authors.initials: T
authors.lastname: Zhang
authors.forename: Wei
authors.initials: W
authors.lastname: Guan
authors.forename: Likai
authors.initials: L
authors.lastname: Yan
authors.forename: Tengying
authors.initials: T
authors.lastname: Ma
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.forename: Zhongmin
authors.initials: Z
authors.lastname: Su