Anisotropic charge transport property in air-stable 5,5'-bis(pyren-2-yl)-2,2'-bithiophene crystal: Theoretical study

摘要

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; λ_h/λ_e = 0.235/0.234 eV respectively) and high anisotropic hole mobility (3.431 cm~2V~(-1)s~(-1)) of BPBT inferred the fact that the compound could beused as a potential p-type organic semiconductor.