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dc.contributor.authorAnta, Juan A.
dc.contributor.authorDittrich, Thomas
dc.contributor.authorBisquert, Juan
dc.contributor.authorMora-Sero, Ivan
dc.date.accessioned2010-05-05T10:51:50Z
dc.date.available2010-05-05T10:51:50Z
dc.date.issued2008
dc.identifier.issn14639076
dc.identifier.urihttp://hdl.handle.net/10234/12454
dc.description.abstractWe make use of the numerical simulation random walk (RWNS) method to compute the ‘‘jump’’ diffusion coefficient of electrons in nanostructured materials via mean-square displacement. First, a summary of analytical results is given that relates the diffusion coefficient obtained from RWNS to those in the multiple-trapping (MT) and hopping models. Simulations are performed in a three-dimensional lattice of trap sites with energies distributed according to an exponential distribution and with a step-function distribution centered at the Fermi level. It is observed that once the stationary state is reached, the ensemble of particles follow Fermi–Dirac statistics with a well-defined Fermi level. In this stationary situation the diffusion coefficient obeys the theoretical predictions so that RWNS effectively reproduces the MT model. Mobilities can be also computed when an electrical bias is applied and they are observed to comply with the Einstein relation when compared with steady-state diffusion coefficients. The evolution of the system towards the stationary situation is also studied. When the diffusion coefficients are monitored along simulation time a transition from anomalous to trap-limited transport is observed. The nature of this transition is discussed in terms of the evolution of electron distribution and the Fermi level. All these results will facilitate the use of RW simulation and related methods to interpret steady-state as well as transient experimental techniquesen
dc.format.extent7 p.
dc.language.isoengen
dc.publisherRoyal Society of Chemistryen
dc.relation.isPartOfSeriesPhysical chemistry chemical physics : a journal of European Chemical Societies; vol. 10, núm. 30
dc.rights.urihttp://rightsstatements.org/vocab/CNE/1.0/*
dc.subject.otherFísica
dc.subject.otherQuímica
dc.titleInterpretation of diffusion coefficients in nanostructured materials from random walk numerical simulationen
dc.typeinfo:eu-repo/semantics/articleen
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.type.versioninfo:eu-repo/semantics/acceptedVersion


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