Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3315872
Keywords
electron mobility; fullerene compounds; molecular dynamics method; Monte Carlo methods; organic semiconductors; quantum chemistry; semiconductor thin films
Funding
- U.K. Engineering and Physical Sciences Research Council (EPSRC) [EP/F056710/1]
- BP Solar
- EPSRC [EP/F056710/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F056710/1] Funding Source: researchfish
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The effect of functional group size on the electron mobility in films of fullerene derivatives is investigated numerically. A series of four C(60) derivatives are formed by attaching saturated hydrocarbon chains to the C(60) cage via a methano bridge. For each of the derivatives investigated, molecular dynamics is used to generate a realistic material morphology. Quantum chemical methods are then used to calculate intermolecular charge transfer rates. Finally, Monte Carlo methods are used to simulate time-of-flight experiments and thus calculate the electron mobility. It is found that as the length of the aliphatic side chain increases, the configurational disorder increases and thus the mobility decreases.
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