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- W3095284592 abstract "Here in, we report the theoretical investigation of the anisotropic charge transport property of the p-type compound, 5,5’-bis(pyren-2-yl)-2,2’-bithiophene (BPBT) organic crystalusing Marcus-Huss theory at density functional theory (DFT) level. The planar geometry and delocalized frontier molecular orbitals of BPBT indicate acceptable molecular stacking and good electronic properties of the compound. The energy level of the highest occupied molecular orbital (HOMO) was found to be -5.357 eV, which indicated better air stability of BTBT. The computed low reorganization energies (hole/electron; λh/λe = 0.235/0.234 eV respectively) andhigh anisotropic hole mobility (3.431 cm2V−1s−1)of BPBT inferredthe fact that the compound could beused as a potential p-type organic semiconductor." @default.
- W3095284592 created "2020-11-09" @default.
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- W3095284592 date "2020-01-01" @default.
- W3095284592 modified "2023-09-25" @default.
- W3095284592 title "Anisotropic charge transport property in air-stable 5,5’-bis(pyren-2-yl)-2,2’-bithiophene crystal: Theoretical study" @default.
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- W3095284592 doi "https://doi.org/10.1063/5.0016740" @default.
- W3095284592 hasPublicationYear "2020" @default.
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