Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors
Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT−exciton electronic couplings between CT states and excitons is pres...
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| Format: | Article |
| Language: | en_US |
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American Chemical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/70058 https://orcid.org/0000-0001-7111-0176 |
| _version_ | 1826194478844608512 |
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| author | Difley, Seth Van Voorhis, Troy |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Difley, Seth Van Voorhis, Troy |
| author_sort | Difley, Seth |
| collection | MIT |
| description | Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT−exciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CT−exciton coupling and adiabatic energy surfaces near their CT−exciton diabatic surface crossings. The results show that the new method provides a new window into the role of CT states in exciton−exciton transitions within organic semiconductors. |
| first_indexed | 2024-09-23T09:56:44Z |
| format | Article |
| id | mit-1721.1/70058 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:56:44Z |
| publishDate | 2012 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | mit-1721.1/700582022-09-30T17:51:56Z Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors Difley, Seth Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Van Voorhis, Troy Van Voorhis, Troy Difley, Seth Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT−exciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CT−exciton coupling and adiabatic energy surfaces near their CT−exciton diabatic surface crossings. The results show that the new method provides a new window into the role of CT states in exciton−exciton transitions within organic semiconductors. United States. Dept. of Energy (DEFG02- 07ER46474) David & Lucile Packard Foundation (Fellowship) 2012-04-19T14:41:18Z 2012-04-19T14:41:18Z 2011-02 2010-09 Article http://purl.org/eprint/type/JournalArticle 1549-9618 1549-9626 http://hdl.handle.net/1721.1/70058 Difley, Seth, and Troy Van Voorhis. “Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors.” Journal of Chemical Theory and Computation 7.3 (2011): 594–601. Web. https://orcid.org/0000-0001-7111-0176 en_US http://dx.doi.org/10.1021/ct100508y Journal of Chemical Theory and Computation Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf American Chemical Society Prof. Van Voorhis via Erja Kajosalo |
| spellingShingle | Difley, Seth Van Voorhis, Troy Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title | Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title_full | Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title_fullStr | Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title_full_unstemmed | Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title_short | Exciton/Charge-transfer Electronic Couplings in Organic Semiconductors |
| title_sort | exciton charge transfer electronic couplings in organic semiconductors |
| url | http://hdl.handle.net/1721.1/70058 https://orcid.org/0000-0001-7111-0176 |
| work_keys_str_mv | AT difleyseth excitonchargetransferelectroniccouplingsinorganicsemiconductors AT vanvoorhistroy excitonchargetransferelectroniccouplingsinorganicsemiconductors |