On periodic boundary condition in Monte Carlo simulation of charge transport in disordered organic systems

Details On periodic boundary condition in Monte Carlo simulation of charge transport in disordered organic systems On periodic boundary condition in Monte Carlo simulation of charge transport in disordered organic systems

2009-09-08

arxiv.org/abs/0909.1481v1

Physics

Condensed Matter

Disordered Systems and Neural Networks

Scientific paper

In this article we present an artifact due to the conventional use of periodic boundary condition (PBC) which produces misleading results on charge transport behavior at low field regime. When simulated using PBC, artifact produces a negative field dependence of mobility (NFDM) at low field regime even when the positional disorder is neglected. The artifact is due to the extra bias the carrier gains due to the neglected hops at boundaries which it encounters perpendicular to the field direction upon implementing the PBC. An alternative approach for simulating the charge transport using PBC without the observed artifact is also proposed.

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