A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a be...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-05, Vol.142 (17), p.174103-174103
Main Authors: Song, Linze, Shi, Qiang
Format: Article
Language:English
Subjects:
BENCHMARKS
Carrier mobility
Carrier transport
CHARGE CARRIERS
CHARGE TRANSPORT
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computer simulation
COMPUTERIZED SIMULATION
Current carriers
Electron phonon interactions
ELECTRON-PHONON COUPLING
EQUATIONS OF MOTION
Integrals
KUBO FORMULA
MOBILITY
MOLECULAR CRYSTALS
MONTE CARLO METHOD
Monte Carlo simulation
Organic chemistry
PATH INTEGRALS
Physics
Saddle points
TEMPERATURE DEPENDENCE
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Summary:We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4919061