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Hofmann, et al. “Atomically Thin Sheets of Lead‐Free 1D Hybrid Perovskites Feature Tunable White‐Light Emission from Self‐Trapped Excitons.” <i>Advanced Materials</i> 33, no. 23 (2021). <a href=\"https://doi.org/10.1002/adma.202100518\">https://doi.org/10.1002/adma.202100518</a>.","apa":"Klement, P., Dehnhardt, N., Dong, C.-D., Dobener, F., Bayliff, S., Winkler, J., Hofmann, D. M., Klar, P. J., Schumacher, S., Chatterjee, S., &#38; Heine, J. (2021). Atomically Thin Sheets of Lead‐Free 1D Hybrid Perovskites Feature Tunable White‐Light Emission from Self‐Trapped Excitons. <i>Advanced Materials</i>, <i>33</i>(23), Article 2100518. <a href=\"https://doi.org/10.1002/adma.202100518\">https://doi.org/10.1002/adma.202100518</a>","bibtex":"@article{Klement_Dehnhardt_Dong_Dobener_Bayliff_Winkler_Hofmann_Klar_Schumacher_Chatterjee_et al._2021, title={Atomically Thin Sheets of Lead‐Free 1D Hybrid Perovskites Feature Tunable White‐Light Emission from Self‐Trapped Excitons}, volume={33}, DOI={<a href=\"https://doi.org/10.1002/adma.202100518\">10.1002/adma.202100518</a>}, number={232100518}, journal={Advanced Materials}, publisher={Wiley}, author={Klement, Philip and Dehnhardt, Natalie and Dong, Chuan-Ding and Dobener, Florian and Bayliff, Samuel and Winkler, Julius and Hofmann, Detlev M. and Klar, Peter J. and Schumacher, Stefan and Chatterjee, Sangam and et al.}, year={2021} }","mla":"Klement, Philip, et al. “Atomically Thin Sheets of Lead‐Free 1D Hybrid Perovskites Feature Tunable White‐Light Emission from Self‐Trapped Excitons.” <i>Advanced Materials</i>, vol. 33, no. 23, 2100518, Wiley, 2021, doi:<a href=\"https://doi.org/10.1002/adma.202100518\">10.1002/adma.202100518</a>.","short":"P. Klement, N. Dehnhardt, C.-D. Dong, F. Dobener, S. Bayliff, J. Winkler, D.M. Hofmann, P.J. Klar, S. Schumacher, S. Chatterjee, J. Heine, Advanced Materials 33 (2021)."},"publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","issue":"23"},{"language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"40433","status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C","doi":"10.1021/acs.jpcc.1c05666","title":"Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors","author":[{"full_name":"Dong, Chuan-Ding","id":"67188","last_name":"Dong","first_name":"Chuan-Ding"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan"}],"date_created":"2023-01-26T15:49:13Z","volume":125,"date_updated":"2025-12-16T11:17:39Z","publisher":"American Chemical Society (ACS)","citation":{"chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i> 125, no. 40 (2021): 21824–30. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>.","ieee":"C.-D. Dong and S. Schumacher, “Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, pp. 21824–21830, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","ama":"Dong C-D, Schumacher S. Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>. 2021;125(40):21824-21830. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>","bibtex":"@article{Dong_Schumacher_2021, title={Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>}, number={40}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2021}, pages={21824–21830} }","short":"C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry C 125 (2021) 21824–21830.","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Microscopic Insights into Charge Formation and Energetics in N-Doped Organic Semiconductors.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 40, American Chemical Society (ACS), 2021, pp. 21824–30, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">10.1021/acs.jpcc.1c05666</a>.","apa":"Dong, C.-D., &#38; Schumacher, S. (2021). Microscopic Insights into Charge Formation and Energetics in n-Doped Organic Semiconductors. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(40), 21824–21830. <a href=\"https://doi.org/10.1021/acs.jpcc.1c05666\">https://doi.org/10.1021/acs.jpcc.1c05666</a>"},"intvolume":"       125","page":"21824-21830","year":"2021","issue":"40","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]}},{"publisher":"Royal Society of Chemistry (RSC)","date_created":"2023-01-26T16:01:22Z","title":"Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding","issue":"34","year":"2020","keyword":["Materials Chemistry","General Chemistry"],"language":[{"iso":"eng"}],"publication":"Journal of Materials Chemistry C","abstract":[{"lang":"eng","text":"<p>Coulomb binding energy is reduced when a few-molecule integer charge transfer complex (ICTC) is formed.</p>"}],"date_updated":"2023-04-20T15:39:34Z","volume":8,"author":[{"first_name":"Chuan-Ding","last_name":"Dong","id":"67188","full_name":"Dong, Chuan-Ding"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"}],"doi":"10.1039/d0tc02185g","publication_identifier":{"issn":["2050-7526","2050-7534"]},"publication_status":"published","intvolume":"         8","page":"11929-11935","citation":{"ama":"Dong C-D, Schumacher S. Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. <i>Journal of Materials Chemistry C</i>. 2020;8(34):11929-11935. doi:<a href=\"https://doi.org/10.1039/d0tc02185g\">10.1039/d0tc02185g</a>","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” <i>Journal of Materials Chemistry C</i> 8, no. 34 (2020): 11929–35. <a href=\"https://doi.org/10.1039/d0tc02185g\">https://doi.org/10.1039/d0tc02185g</a>.","ieee":"C.-D. Dong and S. Schumacher, “Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding,” <i>Journal of Materials Chemistry C</i>, vol. 8, no. 34, pp. 11929–11935, 2020, doi: <a href=\"https://doi.org/10.1039/d0tc02185g\">10.1039/d0tc02185g</a>.","apa":"Dong, C.-D., &#38; Schumacher, S. (2020). Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. <i>Journal of Materials Chemistry C</i>, <i>8</i>(34), 11929–11935. <a href=\"https://doi.org/10.1039/d0tc02185g\">https://doi.org/10.1039/d0tc02185g</a>","bibtex":"@article{Dong_Schumacher_2020, title={Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding}, volume={8}, DOI={<a href=\"https://doi.org/10.1039/d0tc02185g\">10.1039/d0tc02185g</a>}, number={34}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry (RSC)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2020}, pages={11929–11935} }","short":"C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 8 (2020) 11929–11935.","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” <i>Journal of Materials Chemistry C</i>, vol. 8, no. 34, Royal Society of Chemistry (RSC), 2020, pp. 11929–35, doi:<a href=\"https://doi.org/10.1039/d0tc02185g\">10.1039/d0tc02185g</a>."},"_id":"40435","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","type":"journal_article","status":"public"},{"type":"preprint","abstract":[{"lang":"eng","text":"<jats:p>&lt;div&gt;\r\n\t\t\t&lt;div&gt;\r\n\t\t\t\t&lt;div&gt;\r\n\t\t\t\t\t&lt;p&gt;Molecular doping in conjugated polymers is a crucial process for their application in organic\r\nphotovoltaics and optoelectronics. In the present work we theoretically investigate p-type molecu-\r\nlar doping in a series of (poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b;3,4-b”]dithiophene)-alt-\r\n4,7-(2,1,3-benzothiadiazole)] (PCPDT-BT) conjugated oligomers with different lengths and three\r\nwidely-used dopants with different electron affinities, namely F4TCNQ, F6TCNNQ, and CN6-CP.\r\nWe study in detail the molecular geometry of possible oligomer-dopant complexes and its influence\r\non the doping mechanisms and electronic system properties. We find that the mechanisms of dop-\r\ning and charge transfer observed sensitively depend on the specific geometry of the oligomer-dopant\r\ncomplexes. For a given complex different geometries may exist, some of which show transfer of\r\nan entire electron from the oligomer chain onto the dopant molecule resulting in an integer-charge\r\ntransfer complex, leaving the system in a ground state with broken spin symmetry. In other ge-\r\nometries merely hybridization of oligomer and dopant frontier orbitals occurs with partial charge\r\ntransfer but spin-symmetric ground state. Considering the resulting electronic density of states both\r\ncases may well contribute to an increased electrical conductivity of corresponding film samples while\r\nthe underlying physical mechanisms are entirely different.\r\n&lt;/p&gt;\r\n\t\t\t\t&lt;/div&gt;\r\n\t\t\t&lt;/div&gt;\r\n\t\t&lt;/div&gt;</jats:p>"}],"status":"public","_id":"13347","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication_status":"published","year":"2019","citation":{"ieee":"C.-D. Dong and S. Schumacher, “Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer.” 2019.","chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer,” 2019.","ama":"Dong C-D, Schumacher S. Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer. Published online 2019.","apa":"Dong, C.-D., &#38; Schumacher, S. (2019). <i>Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer</i>.","short":"C.-D. Dong, S. Schumacher, (2019).","bibtex":"@article{Dong_Schumacher_2019, title={Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2019} }","mla":"Dong, Chuan-Ding, and Stefan Schumacher. <i>Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer</i>. 2019."},"date_updated":"2025-12-05T14:31:11Z","author":[{"last_name":"Dong","full_name":"Dong, Chuan-Ding","id":"67188","first_name":"Chuan-Ding"},{"first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan"}],"date_created":"2019-09-19T13:44:34Z","title":"Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer"}]