Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 101, Issue -, Pages -Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2020.107704
Keywords
Triphenylamine; Heteroatom effects; Sensibilizer; Dye-sensitized solar cells; Theoretical study
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Funding
- Inner Mongolia Key Laboratory of Photoelectric Functional Materials
- Education Department of Jilin Province [JJKH20190906KJ]
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This work is supplying an in-depth investigation of the optical, electronic, and charge transfer properties for heteroatom effects on the starburst triphenylamine derivative, molecule WD8-c-1, which has been studied in our previous work. The geometry and relevant electronic properties of WD8-c-1 and its derivatives in ground state for photovoltaic applications were simulated by the B3LYP/6e31G (d,p) method. Their absorption spectra have been calculated at the TD-PBE0/6-31 thorn G (d,p) level. The results indicate that the oxygen and sulfur atom substituents affect the distributions of frontier molecular orbitals and energy gap of WD8-c-1 significantly. Moreover, the electron could transfer from excited sensitizer into the conduction band (CB) of TiO2. The heteroatom substituent affect the absorption spectra of WD8-c-1 significantly. The hole transfer rates of WD8-c-1 and its derivatives are higher than that of N,N'-diphenyl-N,N'-bis(3-methlphenyl)-(1,10-biphenyl)-4,4'-diamine (TPD) and WD8-c-1-S owns the smallest hole reorganization energy (lambda(h)) value among the investigated molecules. The introducing of heteroatom affect the short-circuit current density and open-circuit photovoltage properties of WD8-c-1 and its derivatives significantly. (C) 2020 Elsevier Inc. All rights reserved.
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