{"citation":{"chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer,” 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} }","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.","short":"C.-D. Dong, S. Schumacher, (2019).","ieee":"C.-D. Dong and S. Schumacher, “Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer.” 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>.","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."},"user_id":"16199","project":[{"_id":"52","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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"}],"abstract":[{"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>","lang":"eng"}],"language":[{"iso":"eng"}],"_id":"13347","year":"2019","publication_status":"published","date_updated":"2023-01-27T14:47:28Z","author":[{"first_name":"Chuan-Ding","id":"67188","last_name":"Dong","full_name":"Dong, Chuan-Ding"},{"first_name":"Stefan","id":"27271","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","last_name":"Schumacher"}],"status":"public","date_created":"2019-09-19T13:44:34Z","title":"Molecular Doping of PCPDT-BT Copolymers: Comparison of Molecular Complexes with and Without Integer Charge Transfer","type":"preprint"}