eprintid: 17055
rev_number: 22
eprint_status: archive
userid: 1211
dir: disk0/00/01/70/55
datestamp: 2014-07-21 11:23:02
lastmod: 2014-08-12 08:54:29
status_changed: 2014-07-21 11:23:02
type: doctoralThesis
metadata_visibility: show
creators_name: Weiler, Christoph Karl Felix
title: Optimum Experimental Design
for the Identification
of Gaussian Disorder Mobility Parameters
in Charge Transport Models
of Organic Semiconductors
subjects: ddc-500
subjects: ddc-510
subjects: ddc-530
divisions: i-110001
divisions: i-110400
divisions: i-110400
adv_faculty: af-11
cterms_swd: Simulation
cterms_swd: Optimization
cterms_swd: Optimum Experimental Design
cterms_swd: Organic Semiconductor
cterms_swd: Gaussian Disorder Mobility Model
abstract: 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
id_scheme: DOI
id_number: 10.11588/heidok.00017055
ppn_swb: 1658797132
own_urn: urn:nbn:de:bsz:16-heidok-170556
date_accepted: 2014-06-02
advisor: HASH(0x55fc36c28a58)
language: eng
bibsort: WEILERCHRIOPTIMUMEXP2014
full_text_status: public
citation:   Weiler, Christoph Karl Felix  (2014) Optimum Experimental Design for the Identification of Gaussian Disorder Mobility Parameters in Charge Transport Models of Organic Semiconductors.  [Dissertation]     
document_url: https://archiv.ub.uni-heidelberg.de/volltextserver/17055/1/weiler_veroeffentlichung.pdf