scholarly journals Switching charge-transfer characteristics from p-type to n-type through molecular “doping” (co-crystallization)

2016 ◽  
Vol 7 (6) ◽  
pp. 3851-3856 ◽  
Author(s):  
Jing Zhang ◽  
Peiyang Gu ◽  
Guankui Long ◽  
Rakesh Ganguly ◽  
Yongxin Li ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Type Compound ◽  
Transfer Characteristics ◽  
Type Semiconductor ◽  
Molecular Doping ◽  
P Type

A novel molecule, DTPTP, which originally is a p-type compound, can be switched to an n-type semiconductor through tetracyanoquinodimethane doping (co-crystallization).

Charge transfer properties of phthalocyaninato zinc complexes for organic field-effect transistors: tuning semiconductor nature via peripheral substituents

2011 ◽  
Vol 15 (09n10) ◽  
pp. 964-972
Author(s):  
Ronghua Guo ◽  
Lijuan Zhang ◽  
Yuexing Zhang ◽  
Yongzhong Bian ◽  
Jianzhuang Jiang
Keyword(s):  
Charge Transfer ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Electron Injection ◽  
Zinc Complexes ◽  
Hole Injection ◽  
Type Semiconductor ◽  
P Type ◽  
Injection Barrier

Density functional theory (DFT) calculations were carried out to investigate the semiconductor performance of a series of phthalocyaninato zinc complexes, namely Zn[Pc(β-OCH3)8] (1), ZnPc (2), and Zn[Pc(β-COOCH3)8] (3) {[ Pc(β-OCH3)8]2- = dianion of 2,3,9,10,16,17,23,24-octamethoxyphthalocyanine; Pc2- = dianion of phthalocyanine; [ Pc(β-COOCH3)8]2- = dianion of 2,3,9,10,16,17,23,24-octamethoxycarbonylphthalocyanine} for organic field effect transistor (OFET). The effect of peripheral substituents on tuning the nature of phthalocyaninato zinc semiconductor has been clearly revealed. Introduction of eight weak electron-donating methoxy groups onto the peripheral positions of ZnPc (2) leads to a decrease in the hole injection barrier relative to Au electrode and an increase in the electron injection barrier, making compound 1 a better p-type semiconductor material in comparison with 2. In contrast, peripheral methoxycarbonyl substitution depresses the energy level of LUMO and thus induces an increase for the electron affinity (EA) value of ZnPc (2), resulting in the change of semiconductor nature from p-type for ZnPc (2) to n-type for Zn[Pc(β-COOCH3)8] (3) due to the improved electron injection ability. The calculated charge transfer mobility for hole is 1.05 cm2.V-1.s-1 for 1 and 5.33 cm2.V-1.s-1 for 2, while that for electron is 0.16 cm2.V-1.s-1 for 3. The present work should be helpful for designing and preparing novel phthalocyanine semiconductors in particular with good n-type OFET performance.

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 Microscopic picture of molecular double doping

2021 ◽  
Author(s):  
Thomas Bathe ◽  
Chuan-Ding Dong ◽  
Stefan Schumacher
Keyword(s):  
Absorption Spectrum ◽  
Charge Transfer ◽  
Density Functional ◽  
Near Infrared ◽  
Infrared Absorption Spectrum ◽  
Functional Theory ◽  
Double Doping ◽  
Molecular Doping ◽  
P Type ◽  
Dopant Molecule

Double doping, in which a single dopant molecule induces two charge carriers in an organic semiconductor (OSC), was recently experimentally observed and promises to enhance the efficiency of molecular doping. Here we present a theoretical investigation of p-type molecular double doping in a CN6-CP:bithiophene–thienothiophene OSC system. Our analysis is based on density functional theory (DFT) calculations for the electronic ground state. In a molecular complex with two OSC oligomers and one CN6-CP dopant molecule we explicitly demonstrate double integer charge transfer and find formation of two individual polarons on the OSC molecules and a di-anion dopant molecule. We show that the vibrational modes and related infrared absorption spectrum of this complex can be traced back to those of the charged dopant and OSC molecules in their isolated forms. The near-infrared optical absorption spectrum calculated by time-dependent DFT shows both features of typical intra-molecular polaron excitations and weak inter-molecular charge transfer excitations associated with the doping-induced polaron states.

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>

Tuning the Carrier Type and Density of Monolayer Tin Selenide via Organic Molecular Doping

2021 ◽  
Author(s):  
Yu Jie Zheng ◽  
Qi Zhang ◽  
Omololu Odunmbaku ◽  
Zeping Ou ◽  
Meng Li ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Organic Molecules ◽  
Single Layer ◽  
Conduction Band Edge ◽  
Shallow Acceptor ◽  
Tin Selenide ◽  
Lowest Unoccupied Molecular Orbital ◽  
Molecular Doping ◽  
P Type ◽  
Highest Occupied Molecular Orbitals

Abstract Utilizing first-principles calculations, charge transfer doping process of single layer tin selenide (SL-SnSe) via the surface adsorption of various organic molecules was investigated. Effective p-type SnSe, with carrier concentration exceeding 3.59×1013 cm-2, was obtained upon adsorption of tetracyanoquinodimethane (TCNQ) or 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-quinodimethane (F4TCNQ) on SL-SnSe due to their lowest unoccupied molecular orbital (LUMO) acting as shallow acceptor states. While we could not obtain effective n-type SnSe through adsorption of tetrathiafulvalene (TTF) or 1,4,5,8-tetrathianaphthalene (TTN) on pristine SnSe due to their highest occupied molecular orbitals (HOMO) being far from the conduction band edge of SnSe, this disadvantageous situation can be amended by the introduction of an external electric field perpendicular to the monolayer surface. It is found that Snvac will facilitate charge transfer from TTF to SnSe through introducing an unoccupied gap state just above the HOMO of TTF, thereby partially compensating for the p-type doping effect of Snvac. Our results show that both effective p-type and n-type SnSe can be obtained and tuned by charge transfer doping, which is necessary to promote its applications in nanoelectronics, thermoelectrics and optoelectronics.

Switching the charge transfer characteristics of quaterthiophene from p-type to n-type via interactions with carbon nanotubes

2019 ◽  
Vol 21 (44) ◽  
pp. 24820-24827
Author(s):  
Ankita Joshi ◽  
C. N. Ramachandran
Keyword(s):  
Carbon Nanotubes ◽  
Charge Transfer ◽  
Charge Transport ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Density Functional Methods ◽  
Transfer Characteristics ◽  
Functional Methods ◽  
P Type

Using density functional methods, charge transport and optoelectronic properties of the complexes of quaterthiophene with CNT are investigated. Complexation changed the charge transfer characteristics of quaterthiophene from p-type to n-type.

Unravelling substitution effects on charge transfer characteristics in cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid

CrystEngComm ◽  
2019 ◽  
Vol 21 (29) ◽  
pp. 4401-4408 ◽  
Author(s):  
Arkalekha Mandal ◽  
Kari Rissanen ◽  
Prasenjit Mal
Keyword(s):  
Charge Transfer ◽  
Substitution Effects ◽  
Transfer Characteristics ◽  
Packing Arrangement ◽  
P Type

Ambipolar to p-type semiconductivity switching with the change of the ⋯DADADA⋯ to ⋯ADDADD⋯ packing arrangement in charge transfer cocrystals of pyrene based donors is discussed.

scholarly journals P-type molecular doping by charge transfer in halide perovskite

2021 ◽  
Author(s):  
Julie Euvrard ◽  
Gunawan Oki ◽  
Xinjue Zhong ◽  
Steven P. Harvey ◽  
Antoine Kahn ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Significant Control ◽  
Molecular Doping ◽  
Halide Perovskite ◽  
P Type ◽  
Electronic Technologies

Electronic technologies critically rely on the ability to broadly dope the active semiconductor; yet the promising class of halide perovskite semiconductors so far does not allow for significant control over...

Nonchemical n- and p-Type Charge Transfer Doping of FAPbI3 Perovskite

2021 ◽  
pp. 2817-2824
Author(s):  
Chunqing Ma ◽  
Bosung Kim ◽  
Dong-Ho Kang ◽  
Sang-Woo Kim ◽  
Nam-Gyu Park
Keyword(s):  
Charge Transfer ◽  
P Type
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