Ab initio study for structure, electric properties and light emission of linear-trans-quinacridone
The structure, electric properties and emission rate of linear-trans-quinacridone are investigated within the density functional theory (DFT) calculations. We find the structure of the molecule to be planar with an energy gap of 3.06 eV. The emission lifetime from the lowest unoccupied molecular orb...
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| Main Authors: | , , , , , , , |
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| 格式: | text |
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Animo Repository
2006
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| 在線閱讀: | https://animorepository.dlsu.edu.ph/faculty_research/3609 https://animorepository.dlsu.edu.ph/context/faculty_research/article/4611/type/native/viewcontent/e2006_00040_4.html |
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| 總結: | The structure, electric properties and emission rate of linear-trans-quinacridone are investigated within the density functional theory (DFT) calculations. We find the structure of the molecule to be planar with an energy gap of 3.06 eV. The emission lifetime from the lowest unoccupied molecular orbital (LUMO) to the highest occupied molecular orbital (HOMO) of this material is found to be 24 ns, which is in good agreement with experimental results. |
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