Optimum Experimental Design for the Identification of Gaussian Disorder Mobility Parameters in Charge Transport Models of Organic Semiconductors

This completed doctoral project 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 describing the mobility. The arising problems are very ill-conditioned. The essential results 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 simulations of the problems are used for the optimum experimental design. for newest organic materials, like NRS-PPV and alpha-NPD. The confidence regions of the parameters are reduced by a factor of 100.

This PhD project was funded by BMBF and BASF SE.

Name and contact of project responsible(s):

Dr. Christoph K. F. Weiler (Interdisciplinary Center for Scientific Computing, Heidelberg University)

Involved scientists and partners

Dr. Stefan Körkel (Interdisciplinary Center for Scientific Computing, Heidelberg University)
Dr. Alexander Badinski (Scientific Modeling, BASF SE)
Dr. Mustapha Al Helwi (Organic Electronics, BASF SE)

InnvationLab GmbH and BASF SE within the subproject of the BMBF project PARAPLUE (coordinator: Prof. Dr. H. G. Bock)

Publications:

Numerical simulation of organic semiconductor devices with high carrier densities
Stodtmann, S. and Lee, R. M. and Weiler, C. K. F. and Badinski, A., Journal of Applied Physics, 112, 114909 (2012), DOI:http://dx.doi.org/10.1063/1.4768710

Optimum experimental design for extended Gaussian disorder modeled organic semiconductor devices
Weiler, C. K. F. and Körkel, S., Journal of Applied Physics, 113, 094903 (2013), DOI:http://dx.doi.org/10.1063/1.4794365

Optimum Experimental Design for the Identification of Gaussian Disorder Mobility Parameters in Charge Transport Models of Organic Semiconductors (Dissertation)
Weiler, C. K. F., Universität Heidelberg, 2014, URL http://www.ub.uni-heidelberg.de/archiv/17055