scholarly journals Understanding the evolution of the Raman spectra of molecularly p-doped poly(3-hexylthiophene-2,5-diyl): signatures of polarons and bipolarons

2022 ◽  
Author(s):  
Ahmed E. Mansour ◽  
Ana Valencia ◽  
Dominique Lungwitz ◽  
Berthold Wegner ◽  
Naoki Tanaka ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Organic Semiconductors ◽  
Charge Carriers ◽  
Polymer Semiconductors ◽  
Molecular Doping

Molecular doping is a key process to increase the density of charge carriers in organic semiconductors. Doping-induced charges in polymer semiconductors result in the formation of polarons and/or bipolarons due...

scholarly journals Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding

2020 ◽  
Author(s):  
Chuanding Dong ◽  
Stefan Schumacher
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
Positive Charge ◽  
Charge Carriers ◽  
Mechanistic Study ◽  
Charge Transfer Complexes ◽  
Mobile Charge ◽  
Molecular Doping ◽  
Gap States ◽  
P Type

<p>The mechanistic study of molecular doping of organic semiconductors (OSC) requires</p><p>an improved understanding of the role and formation of integer charge transfer complexes</p><p>(ICTC) on a microscopic level. In the present work we go one crucial step beyond</p><p>the simplest scenario of an isolated bi-molecular ICTC and study ICTCs formed of</p><p>up to two (poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b,3,4-b”]dithiophene)-alt-4,7-(2,1,3-</p><p>benzothiadiazole)](PCPDT-BT) oligomers and up to two CN6-CP molecules. We find that depending</p><p>on geometric arrangement, complexes containing two conjugated oligomers and two</p><p>dopant molecules can show p-type doping with double integer charge transfer, resulting in either</p><p>two singly doped oligomers or one doubly doped oligomer. Interestingly, compared to an individual</p><p>oligomer-dopant complex, the resulting in-gap states on the doped oligomers are significantly</p><p>lowered in energy. Indicating that, already in the relatively small systems studied here, Coulomb</p><p>binding of the doping-induced positive charge to the counter-ion is reduced which is an elemental</p><p>step towards generating mobile charge carriers through molecular doping.</p>

scholarly journals Molecular Doping in Multi-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding

2020 ◽  
Author(s):  
Chuanding Dong ◽  
Stefan Schumacher
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
Positive Charge ◽  
Charge Carriers ◽  
Mechanistic Study ◽  
Charge Transfer Complexes ◽  
Mobile Charge ◽  
Molecular Doping ◽  
Gap States ◽  
P Type

<p>The mechanistic study of molecular doping of organic semiconductors (OSC) requires</p><p>an improved understanding of the role and formation of integer charge transfer complexes</p><p>(ICTC) on a microscopic level. In the present work we go one crucial step beyond</p><p>the simplest scenario of an isolated bi-molecular ICTC and study ICTCs formed of</p><p>up to two (poly[2,6-(4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b,3,4-b”]dithiophene)-alt-4,7-(2,1,3-</p><p>benzothiadiazole)](PCPDT-BT) oligomers and up to two CN6-CP molecules. We find that depending</p><p>on geometric arrangement, complexes containing two conjugated oligomers and two</p><p>dopant molecules can show p-type doping with double integer charge transfer, resulting in either</p><p>two singly doped oligomers or one doubly doped oligomer. Interestingly, compared to an individual</p><p>oligomer-dopant complex, the resulting in-gap states on the doped oligomers are significantly</p><p>lowered in energy. Indicating that, already in the relatively small systems studied here, Coulomb</p><p>binding of the doping-induced positive charge to the counter-ion is reduced which is an elemental</p><p>step towards generating mobile charge carriers through molecular doping.</p>

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

2019 ◽  
Author(s):  
Micaela Matta ◽  
Alessandro Pezzella ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Degrees Of Freedom ◽  
Structural Model ◽  
Computational Study ◽  
Oxidative Polymerization ◽  
Radical Scavenging ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Polymer Semiconductors ◽  
Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

scholarly journals Reduction of the Lattice Thermal Conductivity of Polymer Semiconductors by Molecular Doping

2020 ◽  
Vol 5 (9) ◽  
pp. 2972-2978
Author(s):  
Osnat Zapata-Arteaga ◽  
Aleksandr Perevedentsev ◽  
Sara Marina ◽  
Jaime Martin ◽  
Juan Sebastián Reparaz ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Polymer Semiconductors ◽  
Molecular Doping

Molecular doping in organic semiconductors: fully solution-processed, vacuum-free doping with metal–organic complexes in an orthogonal solvent

2017 ◽  
Vol 5 (46) ◽  
pp. 12023-12030 ◽  
Author(s):  
Ryo Fujimoto ◽  
Yu Yamashita ◽  
Shohei Kumagai ◽  
Junto Tsurumi ◽  
Alexander Hinderhofer ◽  
...  
Keyword(s):  
Carrier Concentration ◽  
Organic Semiconductors ◽  
High Carrier Concentration ◽  
Solution Processed ◽  
Organic Complexes ◽  
Metal Organic ◽  
High Carrier ◽  
Molecular Doping ◽  
Orthogonal Solvent

A novel route of molecular doping in organic semiconductors is demonstrated to achieve high carrier concentration.

scholarly journals Structural insights into Lewis acid and F4TCNQ doped conjugated polymers by solid-state magnetic resonance spectroscopy

2022 ◽  
Author(s):  
Alana Dixon ◽  
Herve Vezin ◽  
Thuc-Quyen Nguyen ◽  
G. N. Manjunatha Reddy
Keyword(s):  
Solid State ◽  
Magnetic Resonance ◽  
Conjugated Polymers ◽  
Organic Semiconductors ◽  
Carrier Mobility ◽  
Molecular Level ◽  
Charge Carrier Mobility ◽  
Resonance Spectroscopy ◽  
Molecular Doping ◽  
Structural Insights

Molecular doping strategies facilitate orders of magnitudes enhancements in the charge carrier mobility of organic semiconductors (OSCs). Understanding the mechanisms of different doping strategies for OSCs and molecular-level constraints on...

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