title: Optimum Experimental Design  for the Identification  of Gaussian Disorder Mobility Parameters  in Charge Transport Models  of Organic Semiconductors
creator: Weiler, Christoph Karl Felix
subject: ddc-500
subject: 500 Natural sciences and mathematics
subject: ddc-510
subject: 510 Mathematics
subject: ddc-530
subject: 530 Physics
description: This thesis treats optimum experimental design for the parameter estimation problem  of mobility parameters in charge transport models of organic semiconductors. The  models consist of the van Roosbroeck system, a quasi-electrochemical potential  defining equation, and the Extended Gaussian Disorder Model and the Extended  Correlated Disorder Model both describing the mobility. The arising problems are  very ill-conditioned. The essential points of this work are:  • The robust numerical solution of the model equations w.r.t. varying parameters,  control parameters, boundary values and initial guesses for iterative methods.  • The computation of exact derivatives up to order two, which are necessary for  the optimum experimental design problem. This includes derivatives of the  model functions and implicitly given derivatives of the solution.  The Scharfetter-Gummel scheme is applied to the spatial discretization in one dimension,  whereas in two dimensions bilinear finite elements are used. The numerical  simulation of the discretized equations is done by a hybrid simulation method consisting  of Gummel’s method with a special, problem-adapted stabilization term, a  contraction based damping strategy, and a full step Newton method in the end for  quadratic convergence near the solution. These strategies are independent of the  spatial discretization and are applied to the simulation of a polymer nano-chain  attached to the cathode. The simulation of the one dimensional problems are used  for the optimum experimental design. The derivatives are computed with automatic  differentiation exactly up to machine precision. Therefor we use software tools for  the computation of the derivatives of the model functions and solve tangential and  adjoint equations of the problem for the parameters and control parameters. With  optimum experimental design we plan experiments for newest organic materials, like  NRS-PPV and a-NPD. The confidence region of the parameters are reduced by a  factor of 100 for NRS-PPV.
date: 2014
type: Dissertation
type: info:eu-repo/semantics/doctoralThesis
type: NonPeerReviewed
format: application/pdf
identifier: https://archiv.ub.uni-heidelberg.de/volltextserverhttps://archiv.ub.uni-heidelberg.de/volltextserver/17055/1/weiler_veroeffentlichung.pdf
identifier: DOI:10.11588/heidok.00017055
identifier: urn:nbn:de:bsz:16-heidok-170556
identifier:   Weiler, Christoph Karl Felix  (2014) Optimum Experimental Design for the Identification of Gaussian Disorder Mobility Parameters in Charge Transport Models of Organic Semiconductors.  [Dissertation]     
relation: https://archiv.ub.uni-heidelberg.de/volltextserver/17055/
rights: info:eu-repo/semantics/openAccess
rights: http://archiv.ub.uni-heidelberg.de/volltextserver/help/license_urhg.html
language: eng