Generalized Kinetic Monte Carlo Framework for Organic Electronics
In this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) and light-emitting diodes (OLEDs). Our model generalizes the geometrical representation of the multifaceted properties of the o...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-03-01
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| Series: | Algorithms |
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| Online Access: | http://www.mdpi.com/1999-4893/11/4/37 |
| _version_ | 1818962591923306496 |
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| author | Waldemar Kaiser Johannes Popp Michael Rinderle Tim Albes Alessio Gagliardi |
| author_facet | Waldemar Kaiser Johannes Popp Michael Rinderle Tim Albes Alessio Gagliardi |
| author_sort | Waldemar Kaiser |
| collection | DOAJ |
| description | In this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) and light-emitting diodes (OLEDs). Our model generalizes the geometrical representation of the multifaceted properties of the organic material by the use of a non-cubic, generalized Voronoi tessellation and a model that connects sites to polymer chains. Herewith, we obtain a realistic model for both amorphous and crystalline domains of small molecules and polymers. Furthermore, we generalize the excitonic processes and include triplet exciton dynamics, which allows an enhanced investigation of OSCs and OLEDs. We outline the developed methods of our generalized kMC framework and give two exemplary studies of electrical and optical properties inside an organic semiconductor. |
| first_indexed | 2024-12-20T12:31:46Z |
| format | Article |
| id | doaj.art-ac7734023ca7493fb66d9a8a6f101863 |
| institution | Directory Open Access Journal |
| issn | 1999-4893 |
| language | English |
| last_indexed | 2024-12-20T12:31:46Z |
| publishDate | 2018-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Algorithms |
| spelling | doaj.art-ac7734023ca7493fb66d9a8a6f1018632022-12-21T19:40:43ZengMDPI AGAlgorithms1999-48932018-03-011143710.3390/a11040037a11040037Generalized Kinetic Monte Carlo Framework for Organic ElectronicsWaldemar Kaiser0Johannes Popp1Michael Rinderle2Tim Albes3Alessio Gagliardi4Department of Electrical and Computer Engineering, Technical University of Munich, Theresienstraße 90, 80333 Munich, GermanyDepartment of Electrical and Computer Engineering, Technical University of Munich, Theresienstraße 90, 80333 Munich, GermanyDepartment of Electrical and Computer Engineering, Technical University of Munich, Theresienstraße 90, 80333 Munich, GermanyDepartment of Electrical and Computer Engineering, Technical University of Munich, Theresienstraße 90, 80333 Munich, GermanyDepartment of Electrical and Computer Engineering, Technical University of Munich, Theresienstraße 90, 80333 Munich, GermanyIn this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) and light-emitting diodes (OLEDs). Our model generalizes the geometrical representation of the multifaceted properties of the organic material by the use of a non-cubic, generalized Voronoi tessellation and a model that connects sites to polymer chains. Herewith, we obtain a realistic model for both amorphous and crystalline domains of small molecules and polymers. Furthermore, we generalize the excitonic processes and include triplet exciton dynamics, which allows an enhanced investigation of OSCs and OLEDs. We outline the developed methods of our generalized kMC framework and give two exemplary studies of electrical and optical properties inside an organic semiconductor.http://www.mdpi.com/1999-4893/11/4/37kinetic Monte Carloorganic semiconductorsVoronoi tessellationpolymer chainsexcitonic processes |
| spellingShingle | Waldemar Kaiser Johannes Popp Michael Rinderle Tim Albes Alessio Gagliardi Generalized Kinetic Monte Carlo Framework for Organic Electronics Algorithms kinetic Monte Carlo organic semiconductors Voronoi tessellation polymer chains excitonic processes |
| title | Generalized Kinetic Monte Carlo Framework for Organic Electronics |
| title_full | Generalized Kinetic Monte Carlo Framework for Organic Electronics |
| title_fullStr | Generalized Kinetic Monte Carlo Framework for Organic Electronics |
| title_full_unstemmed | Generalized Kinetic Monte Carlo Framework for Organic Electronics |
| title_short | Generalized Kinetic Monte Carlo Framework for Organic Electronics |
| title_sort | generalized kinetic monte carlo framework for organic electronics |
| topic | kinetic Monte Carlo organic semiconductors Voronoi tessellation polymer chains excitonic processes |
| url | http://www.mdpi.com/1999-4893/11/4/37 |
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