Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study

Journal Article · Tue Nov 10 00:00:00 EST 2009 · Nano Letters

DOI:https://doi.org/10.1021/nl9021539· OSTI ID:980733

Vukmirovic, Nenad; Wang, Lin-Wang

We developed an ab-initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3- hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: Computational Research Division
• DOE Contract Number: DE-AC02-05CH11231
• OSTI ID: 980733
• Report Number(s): LBNL-2900E; TRN: US201015%%2109
• Journal Information: Nano Letters, Vol. 9, Issue 12
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
CARRIERS
CHARGE CARRIERS
ELECTRON-PHONON COUPLING
MOBILITY
MOTION
POLYMERS
SIMULATION
TRANSPORT