Wave-packet multi-scale simulations based on a non-linear tight-binding Hamiltonian for carrier transport in π-conjugated polymers

2018 ◽  
Vol 2 (7) ◽  
pp. 1351-1359
Author(s):  
Tomofumi Tada
Keyword(s):  
Wave Packet ◽  
Conjugated Polymers ◽  
Carrier Mobility ◽  
Carrier Transport ◽  
Tight Binding ◽  
Multi Scale ◽  
Non Linear

Multi-scale calculation based on DFT and Hückel for carrier mobility on 1 micro-meter wires reveals that localization can enhance the mobility.

scholarly journals Backbone Effects on the Thermoelectric Properties of Ultra-Small Bandgap Conjugated Polymers

Polymers ◽  
2021 ◽  
Vol 13 (15) ◽  
pp. 2486
Author(s):  
Dexun Xie ◽  
Jing Xiao ◽  
Quanwei Li ◽  
Tongchao Liu ◽  
Jinjia Xu ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Power Factor ◽  
Carrier Mobility ◽  
Polymeric Materials ◽  
Thermoelectric Performance ◽  
Organic Thermoelectric Materials ◽  
Higher Power ◽  
Donor Acceptor ◽  
Maximum Power Factor ◽  
Higher Carrier Mobility

Conjugated polymers with narrower bandgaps usually induce higher carrier mobility, which is vital for the improved thermoelectric performance of polymeric materials. Herein, two indacenodithiophene (IDT) based donor–acceptor (D-A) conjugated polymers (PIDT-BBT and PIDTT-BBT) were designed and synthesized, both of which exhibited low-bandgaps. PIDTT-BBT showed a more planar backbone and carrier mobility that was two orders of magnitude higher (2.74 × 10−2 cm2V−1s−1) than that of PIDT-BBT (4.52 × 10−4 cm2V−1s−1). Both exhibited excellent thermoelectric performance after doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, where PIDTT-BBT exhibited a larger conductivity (0.181 S cm−1) and a higher power factor (1.861 μW m−1 K−2) due to its higher carrier mobility. The maximum power factor of PIDTT-BBT reached 4.04 μW m−1 K−2 at 382 K. It is believed that conjugated polymers with a low bandgap are promising in the field of organic thermoelectric materials.

scholarly journals Universal mobility characteristics of graphene originating from charge scattering by ionised impurities

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Jonathan H. Gosling ◽  
Oleg Makarovsky ◽  
Feiran Wang ◽  
Nathan D. Cottam ◽  
Mark T. Greenaway ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Carrier Density ◽  
Carrier Mobility ◽  
Carrier Transport ◽  
Analytical Models ◽  
Pristine Graphene ◽  
High Electron ◽  
Boltzmann Transport ◽  
Transport Parameters ◽  
Wide Range

AbstractPristine graphene and graphene-based heterostructures can exhibit exceptionally high electron mobility if their surface contains few electron-scattering impurities. Mobility directly influences electrical conductivity and its dependence on the carrier density. But linking these key transport parameters remains a challenging task for both theorists and experimentalists. Here, we report numerical and analytical models of carrier transport in graphene, which reveal a universal connection between graphene’s carrier mobility and the variation of its electrical conductivity with carrier density. Our model of graphene conductivity is based on a convolution of carrier density and its uncertainty, which is verified by numerical solution of the Boltzmann transport equation including the effects of charged impurity scattering and optical phonons on the carrier mobility. This model reproduces, explains, and unifies experimental mobility and conductivity data from a wide range of samples and provides a way to predict a priori all key transport parameters of graphene devices. Our results open a route for controlling the transport properties of graphene by doping and for engineering the properties of 2D materials and heterostructures.

Charge mobility in discotic liquid crystalline porphyrins and phthalocyanines measured by PR-TRMC

2003 ◽  
Vol 07 (05) ◽  
pp. 342-350 ◽  
Author(s):  
John M. Warman ◽  
Jessica E. Kroeze ◽  
Pieter G. Schouten ◽  
Anick M. van de Craats
Keyword(s):  
Conjugated Polymers ◽  
Carrier Mobility ◽  
Liquid Crystalline ◽  
Alkyl Chain ◽  
Charge Carrier Mobility ◽  
Chain Structure ◽  
Coupling Element ◽  
Time Resolved ◽  
Liquid Crystalline Phases ◽  
Conductive Properties

The pulse-radiolysis time-resolved microwave conductivity technique, “PR-TRMC”, has been used to determine the charge carrier mobility within columnar stacks of mesomorphic discotic porphyrins and phthalocyanines. The influences of temperature, morphology and variations in the primary molecular structure are demonstrated and discussed. Both the mesomorphic and conductive properties are shown to be dramatically influenced by subtle changes in the peripheral alkyl chain structure or the core-to-chain coupling element. Mobilities close to 1 cm2.V−1.s−1 are found in crystalline solids, and well in excess of 0.1 cm2.V−1.s−1 in columnar, liquid crystalline phases. These values which are even larger than those determined by PR-TRMC for conjugated polymers and similar to values found for electrons and holes in organic single crystals.

Time-resolved Photoconductivity as a Probe of Carrier Transport in Microcrystalline Silicon

2006 ◽  
Vol 910 ◽  
Author(s):  
Steve Reynolds
Keyword(s):  
Density Of States ◽  
Carrier Mobility ◽  
Carrier Transport ◽  
Film Growth ◽  
Hole Mobility ◽  
Transport Parameters ◽  
Microcrystalline Silicon ◽  
Time Resolved ◽  
Transient Photoconductivity ◽  
Transport Measurements

AbstractThe use of transient photoconductivity techniques in the investigation of carrier transport in microcrystalline silicon is described. Results are presented which highlight variations in transport parameters such as carrier mobility and density of states with structure composition. Hole mobility is significantly enhanced by crystalline content in the film of 10% or less. The density of states inferred from transport measurements parallel to and at right angles to the direction of film growth differ somewhat, suggesting that transport may be anisotropic.

scholarly journals Electron mobility dependence on neutron irradiation fluence in heavily irradiated silicon

2021 ◽  
Vol 61 (2) ◽  
Author(s):  
J.V. Vaitkus ◽  
A. Mekys ◽  
Š. Vaitekonis
Keyword(s):  
Neutron Irradiation ◽  
Electron Mobility ◽  
Carrier Mobility ◽  
Carrier Transport ◽  
Radiation Detector ◽  
Forward Bias ◽  
Free Carrier ◽  
Detector Efficiency ◽  
Applied Model ◽  
Carrier Scattering

An increase of neutron irradiation fluence caused a decrease of Si radiation detector efficiency that was exceptionally well seen at 1017 neutron/cm2 fluence when the observed I–V characteristic of p-n junction under forward bias and under reverse bias became similar. Therefore the investigation of free carrier mobility could be a key experiment to understand the change of heavily irradiated silicon. The electron mobility was investigated by magnetoresistance means in microstrip silicon samples at temperature range T = 200–276 K. The analysis included the free carrier scattering by phonons, ionized impurities, dipoles and clusters and a contribution of each process was found by fitting the mobility dependence on temperature. The analysis of experimental data clearly demonstrated that the applied model did not explain the mobility in the samples irradiated to the highest fluence. Therefore a new concept of carrier transport is needed, and, as a conclusion, it could be stated that Si irradiated above 1016 cm–2 fluence (and up to 1020 cm–2) is a disordered material with the clusters.

Tight binding models accurately predict band structures for copolymer semiconductors

2020 ◽  
Vol 22 (35) ◽  
pp. 19659-19671 ◽  
Author(s):  
Prithvi Tipirneni ◽  
Vishal Jindal ◽  
Michael J. Janik ◽  
Scott T. Milner
Keyword(s):  
Conjugated Polymers ◽  
Organic Photovoltaics ◽  
Tight Binding ◽  
Band Gaps ◽  
Active Materials ◽  
Band Structures ◽  
Wide Range ◽  
Binding Models

Conjugated polymers possess a wide range of desirable properties including accessible band gaps, plasticity, tunability, mechanical flexibility and synthetic versatility, making them attractive as active materials in organic photovoltaics (OPVs).

scholarly journals Multi-Scale Insights on the Threshold Pressure Gradient in Low-Permeability Porous Media

Symmetry ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 364 ◽  
Author(s):  
Huimin Wang ◽  
Jianguo Wang ◽  
Xiaolin Wang ◽  
Andrew Chan
Keyword(s):  
Porous Media ◽  
Pressure Gradient ◽  
Water Saturation ◽  
Flow Behavior ◽  
Low Permeability ◽  
Threshold Pressure ◽  
Threshold Pressure Gradient ◽  
Linear Flow ◽  
Multi Scale ◽  
Non Linear

Low-permeability porous medium usually has asymmetric distributions of pore sizes and pore-throat tortuosity, thus has a non-linear flow behavior with an initial pressure gradient observed in experiments. A threshold pressure gradient (TPG) has been proposed as a crucial parameter to describe this non-linear flow behavior. However, the determination of this TPG is still unclear. This study provides multi-scale insights on the TPG in low-permeability porous media. First, a semi-empirical formula of TPG was proposed based on a macroscopic relationship with permeability, water saturation, and pore pressure, and verified by three sets of experimental data. Second, a fractal model of capillary tubes was developed to link this TPG formula with structural parameters of porous media (pore-size distribution fractal dimension and tortuosity fractal dimension), residual water saturation, and capillary pressure. The effect of pore structure complexity on the TPG is explicitly derived. It is found that the effects of water saturation and pore pressure on the TPG follow an exponential function and the TPG is a linear function of yield stress. These effects are also spatially asymmetric. Complex pore structures significantly affect the TPG only in the range of low porosity, but water saturation and yield stress have effects on a wider range of porosity. These results are meaningful to the understanding of non-linear flow mechanism in low-permeability reservoirs.

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