Title
A graph-based formulation for computational characterization of bulk heterojunction morphology
Campus Units
Electrical and Computer Engineering, Materials Science and Engineering, Mechanical Engineering
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
6-2012
Journal or Book Title
Organic Electronics
Volume
13
Issue
6
First Page
1105
Last Page
1113
DOI
10.1016/j.orgel.2012.03.007
Abstract
To improve the efficiency of organic solar cells, it is essential to understand the role of morphology and to tailor fabrication process to get desired morphologies. In this context, a comprehensive set of computational tools to quantify and classify the 2D/3D heterogeneous internal structure of thin films is invaluable. We present a graph-based framework to efficiently compute a broad suite of physically meaningful morphology descriptors. These morphology descriptors are further classified according to the physical subprocesses within OSCs – photon absorption, exciton diffusion, charge separation, and charge transport. This approach is motivated by the equivalence between a discretized 2D/3D morphology and a labeled, weighted, undirected graph. We utilize this approach to pose six key questions related to structure characterization. These questions are the basis for a comprehensive suite of morphology descriptors. To advocate the appropriateness of the formulated suite, we correlate these morphology descriptors with analysis using a excitonic-drift–diffusion-based device model. A very high correlation between the fast graph-based approach and computationally intensive full scale analysis illustrates the potential of our formulation to rapidly characterize a large set of morphologies. Finally, our approach is showcased by characterizing the effect of thermal annealing on time-evolution of a model thin film morphology.
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Copyright Owner
Elsevier B.V.
Copyright Date
2012
Language
en
File Format
application/pdf
Recommended Citation
Wodo, Olga; Tirthapura, Srikanta; Chaudhary, Sumit; and Ganapathysubramanian, Baskar, "A graph-based formulation for computational characterization of bulk heterojunction morphology" (2012). Mechanical Engineering Publications. 224.
https://lib.dr.iastate.edu/me_pubs/224
Included in
Electromagnetics and Photonics Commons, Mechanical Engineering Commons, Polymer and Organic Materials Commons
Comments
This is a manuscript of an article published as Wodo, Olga, Srikanta Tirthapura, Sumit Chaudhary, and Baskar Ganapathysubramanian. "A graph-based formulation for computational characterization of bulk heterojunction morphology." Organic Electronics 13, no. 6 (2012): 1105-1113. DOI:10.1016/j.orgel.2012.03.007. Posted with permission.