Keywords
reorganization energy
transfer integral
anthrone
anthraquinone
TD-DFT
hole drift mobility
carrier transport
dipole moment
polycrystalline films
How to Cite
Abstract
Hole mobility in the polycrystalline layers of anthrone and anthraquinone differs in one order of magnitude in spite of nearly the same crystalline structure. The origin of this difference was determined with use of the quantum-mechanical calculations carried out at the density functional theory level using the B3lYP functional in conjunction with the 6-311++G(d,p) basis set. Based on theses calculations, we suppose that these difference can result from the presence of the dipol moment in the anthrone molecules.
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