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- W3010291010 abstract "Abstract Properties of heptacene, its fluorinated derivatives and its silole and thiophene fused substituted analogues were investigated using DFT calculations. While heptacene can be considered as a p-type semiconductor, replacement of H in heptacene by F atoms yields suitable changes for n-type semiconductor applications. Silole and thiophene analogues exhibit larger reorganization energies and band gaps. While thiophene gives UV light (blue shift), silole has a visible absorption (red shift). Modified compounds suitable for both p-type and n-type semiconductors are identified. Good linear correlations are made between the degree of π-orbitals (DPO) parameters and energetic properties including band gaps, ionization energy and electron affinity, especially for thiophene-acenes. The current density vectors plotted onto the current-induced density (ACID) isosurface show a strong diatropic ring current at the peripheral C C bonds as compared to those of S/Si atoms of the structures designed." @default.
- W3010291010 created "2020-03-13" @default.
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- W3010291010 date "2020-09-01" @default.
- W3010291010 modified "2023-09-29" @default.
- W3010291010 title "Optoelectronic properties of heptacene, its fluorinated derivatives and silole, thiophene analogues" @default.
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- W3010291010 doi "https://doi.org/10.1016/j.mtcomm.2020.101054" @default.
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