First-principles determination of electronic charge transport properties in polymer dielectrics using a crystalline-based model system

2019 ◽  
Vol 26 (4) ◽  
pp. 1204-1210 ◽  
Author(s):  
Masahiro Sato ◽  
Akiko Kumada ◽  
Kunihiko Hidaka
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Model System ◽  
Electronic Charge ◽  
Polymer Dielectrics

scholarly journals Electronic conductivity of polymer electrolytes: electronic charge transport properties of LiTFSI-doped PEO

2020 ◽  
Vol 22 (15) ◽  
pp. 7680-7684 ◽  
Author(s):  
Mikael Unge ◽  
Harish Gudla ◽  
Chao Zhang ◽  
Daniel Brandell
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Band Gap ◽  
First Principles ◽  
Polymer Electrolytes ◽  
Electronic Conductivity ◽  
Electronic Conduction ◽  
Electronic Charge

Electronic conduction in polymer electrolytes in batteries will be of importance when it is made very thin. We calculate electronic charge transport properties from first principles, e.g. it is shown that the band gap of PEO with LiTFSI can reduce to 0.6 eV.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Charge Transport Properties of a Partially Reduced V2O5 Xerogel Intercalated with a Polymer Electrolyte

1995 ◽  
Vol 393 ◽  
Author(s):  
Joyce Albritton Thomas ◽  
Grant M. Kloster ◽  
D. Shriver ◽  
C. R. Kannewurf
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Polymer Electrolyte ◽  
Variable Temperature ◽  
Sol Gel ◽  
Electronic Conductivity ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Ionic Charge ◽  
Intimate Contact

ABSTRACTRecently, there has been considerable interest in advanced materials and processing techniques for practical applications. V2O5 xerogels have generated much attention because they are layered materials that undergo reversible redox intercalation with lithium. The sol-gel process has been used to intercalate V2O5 xerogels with the polymer electrolyte, oxymethylene linked poly(ethylene oxide) - lithium triflate [(a-PEO)n(LiCF3SO3)]. The resulting nanocomposite is a mixed ionic-electronic conductor in which the ionic charge carriers in the polymer electrolyte are in intimate contact with the electronic charge carriers in the V205 xerogel. Variable-temperature electronic conductivity and thermoelectric power measurements have been performed to examine the charge transport properties.

scholarly journals Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn2O4 Spinel Obtained from Polyol-Mediated Synthesis

Materials ◽  
2018 ◽  
Vol 11 (5) ◽  
pp. 806 ◽  
Author(s):  
Shuo Yang ◽  
Dirk Schmidt ◽  
Abhishek Khetan ◽  
Felix Schrader ◽  
Simon Jakobi ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Electronic Charge ◽  
Limn2o4 Spinel

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

scholarly journals Deciphering the effect of traps on electronic charge transport properties of methylammonium lead tribromide perovskite

2020 ◽  
Vol 6 (37) ◽  
pp. eabb6393
Author(s):  
Artem Musiienko ◽  
Jindřich Pipek ◽  
Petr Praus ◽  
Mykola Brynza ◽  
Eduard Belas ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Charge Transport ◽  
Transport Properties ◽  
Critical Role ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Free Charge ◽  
Optoelectronic Materials ◽  
Halide Perovskites

Halide perovskites have undergone remarkable developments as highly efficient optoelectronic materials for a variety of applications. Several studies indicated the critical role of defects on the performance of perovskite devices. However, the parameters of defects and their interplay with free charge carriers remain unclear. In this study, we explored the dynamics of free holes in methylammonium lead tribromide (MAPbBr3) single crystals using the time-of-flight (ToF) current spectroscopy. By combining ToF spectroscopy and Monte Carlo simulation, three energy states were detected in the bandgap of MAPbBr3. In addition, we found the trapping and detrapping rates of free holes ranging from a few microseconds to hundreds of microseconds. Contrary to previous studies, we revealed a strong detrapping activity of traps. We showed that these traps substantially affect the transport properties of MAPbBr3, including mobility and mobility-lifetime product. Our results provide an insight on charge transport properties of perovskite semiconductors.

Determination of isothermal mass and charge transport properties of La 2 NiO 4+δ by ion-blocking cell method

2014 ◽  
Vol 40 (10) ◽  
pp. 16785-16790 ◽  
Author(s):  
Sang-Yun Jeon ◽  
Ha-Ni Im ◽  
Bhupendra Singh ◽  
Sung-Kil Hong ◽  
Sun-Ju Song
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Cell Method ◽  
Isothermal Mass

scholarly journals Correction: The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes

2016 ◽  
Vol 18 (20) ◽  
pp. 14139-14139
Author(s):  
J. Villanueva-Cab ◽  
J. A. Anta ◽  
G. Oskam
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Short Circuit ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘The effect of recombination under short-circuit conditions on the determination of charge transport properties in nanostructured photoelectrodes’ by J. Villanueva-Cab et al., Phys. Chem. Chem. Phys., 2016, 18, 2303–2308.

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