The electronic structures and charge transfer properties of tetra(naphthalene‐dione)porphyrins and tetra(naphthalene‐dithione)porphyrins as dye‐sensitized solar cell skeleton |
| |
Authors: | Dongdong Qi Jianzhuang Jiang |
| |
Institution: | Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry, University of Science and Technology Beijing, , Beijing, 100083 China |
| |
Abstract: | The p‐π conjugation of tetra(naphthalene‐dione)porphyrins and tetra(naphthalene‐dithione)porphyrins is clarified on the basis of density functional theory studies. When carbonyl/thionyl is introduced, π bonds on the molecular skeleton become strong–weak alternated, and the conjugation transforms from “benzene‐type” to “butadiene‐type.” The unidirectional photon‐induced current associated with the p‐π conjugation enables the light‐harvesting efficiency of this kind of molecular skeleton reaches 90% in the range of 300–800 nm. Therefore, these compounds are ideal alternative for panchromatic dye‐sensitized solar cells. © 2013 Wiley Periodicals, Inc. |
| |
Keywords: | density functional calculations electron transfer energy conversion porphyrinoids DSC dye |
|
|