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Wyniki wyszukiwania dla: charge distribution
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Electronic structure and charge distribution in DyBa2Cu3O7: The ab initio approach
PublikacjaW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej nadprzewodzącego materiału DyBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Dy zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublikacjaW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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Charge distribution and magnetic interactions in PrBa2Cu3O7 with substitutional defects and oxygen disorder: the ab initio approach
PublikacjaW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio: struktury elektronowej układu PrBa2Cu3O7 zawierającego defekty substytucyjne (Pr_Ba) w podsieci barowo-tlenowej oraz wykazującego zaburzoną stechiometrię tlenową (O5). Badane defekty są odpowiedzialne za redystrybucję ładunku w układzie. Defekty Pr_Ba generują silnie zlokalizowane momenty magnetyczne, które oddziałują głównie na płaszczyzny miedziowo-tlenowe.
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublikacjaAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublikacjaIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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Inception and Propagation of Electrical Trees in the Presence of Space Charge in HVAC Extruded Cables
PublikacjaThis paper presents the space charge impact on the inception and propagation of electrical trees in cross-linked polyethylene (XLPE) insulation via simulations and experimentation. A 3D finite element analysis (FEA)-based modeling is proposed to simulate electrical trees via a needle embedded on the XLPE insulation. The proposed FEA model demonstrates the influence of the space charge magnitude and polarity on the initiation of...
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Elucidating charge transfer process and enhancing electrochemical performance of laser-induced graphene via surface engineering with sustainable hydrogel membranes: An electrochemist's perspective
PublikacjaLaser-induced graphene (LIG) has emerged as a promising solvent-free strategy for producing highly porous, 3D graphene structures, particularly for electrochemical applications. However, the unique character of LIG and hydrogel membrane (HM) coated LIG requires accounting for the specific conditions of its charge transfer process. This study investigates electron transfer kinetics and the electroactive surface area of LIG electrodes,...
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Temperature distribution of supercapacitors prepared by various technologies
PublikacjaSupercapacitors, also known by different names such as electrostatic double-layer capacitors (EDLCs) or ultra-capacitors, are electrical storage devices still in development. These devices require fast and reliable methods of assessing their state-of-health. Thermographic imaging is a method which can be applied with this aim due to its popularity, and the high negative impact of overheating on a supercapacitor’s parameters. Moreover,...
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Adaptable management for cooling cyclic air in ship power plants by heat conversion – Part 1: Downsizing strategy for cogeneration plants
PublikacjaThe ship power plants (SPP) are generally based on Diesel engines. Their fuel efficiency is gradually sensible to cyclic air temperatures and drops with their rise. A sustainable performance of ship engines with high fuel efficiency is possible by cooling intake and charge air as two objects in waste heat conversion chillers. The peculiarities of marine engine application are associated with constrained space of machine room. Whereas,...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublikacjaACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublikacjaThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Structural and electrochemical heterogeneities of boron-doped diamond surfaces
PublikacjaThis brief review is focussed on the recent progress in studies of the heterogeneous electrochemical behaviour of various boron-doped materials extending from zero-dimensional particles through polycrystalline or nanostructured three-dimensional surfaces. A boron-doped diamond reveals large heterogeneities induced by numerous factors, inter alia multi-faceted crystallinity, inhomogeneous boron concentration, sp2/sp3-carbon ratio,...
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Two-particle entropy and structural ordering in liquid water
PublikacjaEntropies of simple point charge (SPC) water were calculated over the temperature range 278-363 K using the two-particle correlation function approximation. Then, the total two-particle contribution to the entropy of the system was divided into three parts, which we call translational, configurational, and orientational. The configurational term describes the contribution to entropy, which originates from spatial distribution of...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublikacjaDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublikacjaDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Study of oxygen electrode reactions on symmetrical porous SrTi0.30Fe0.70O3-δ electrodes on Ce0.8Gd0.2O1.9 electrolyte at 800 °C–500 °C
PublikacjaIron doped strontium titanates (SrTi1-xFexO3-δ) are an interesting mixed ionic-electronic conductor model used to study basic oxygen reduction/oxidation reactions. In this work, we performed an impedance spectroscopy study on symmetrical porous SrTi0.30Fe0.70O3-δ (STF70) electrodes on a ceriabased electrolyte. The sample was measured in varying oxygen concentration: from 0.3% to 100% in 800 °C - 500 °C temperature range. Low polarisation...
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Silicon oxycarbide-tin nanocomposite derived from a UV crosslinked single source preceramic precursor as high-performance anode materials for Li-ion batteries
PublikacjaIn this work, we report an innovative and facile UV light-assisted synthesis of a nanocomposite based on silicon oxycarbide (SiOC) and tin nanoparticles. SiOC ceramic matrix, containing a conductive free carbon phase, participates in lithium-ion storage, and buffers the volume changes of Li-alloying/de-alloying material. The reported synthesis procedure through a polymer-derived ceramic route involves the preparation of a single-source...
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Stone cutting industry waste-supported zinc oxide nanostructures for ultrasonic assisted decomposition of an anti-inflammatory non-steroidal pharmaceutical compound
PublikacjaPowdered stone waste (PSW) obtained from a stone cutting industrial unit was applied as support for the immobilization of nano-sized ZnO to be utilized as an effective catalyst for the catalytic conversion of acetaminophen (ACE) under ultrasonication. The incorporation of ZnO nanostructures into PSW structure enhanced the specific surface area and pore volume of the as-prepared nanocompound. The change in the value of zero point...
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Tuning the work function of graphite nanoparticles via edge termination
PublikacjaGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Fluorine ions in photocatalysts’ synthesis: an obstacle or an ally? The investigation of photocatalysts in Ti-O-F system
PublikacjaTitanium(IV) oxide (TiO2) is one of the most promising photocatalysts, which is expected to be applied in the photocatalytic degradation of xenobiotics. For sustainable development and green chemistry approach recently, much effort has been paid to enhance TiO2 photocatalytic activity in UV-vis light by modifying its structure. The photocatalytic process’s complexity cannot be simply described as electron-hole pairs generations...
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Understanding the Dominant Physics Mechanisms on the p-i-n Perovskite Solar Cells Fabricated by Scalable Slot-Die Coating Process in Ambient Air
PublikacjaPerovskite solar cells (PSC) are emerging technologies that have shown continuous improvement in power conversion efficiency (PCE) and stability. However, a very important aspect that has been seldom considered is the reproducibility of PCE of PSC devices. It is possible to achieve PCE from 10.21% to 17.05% using scalable slot-die-coating technique. However, a spatial distribution of performance is clearly observed for device samples...
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Separation of C6 hydrocarbons on sodium dithionite reduced graphene oxide aerogels
PublikacjaThe ability of reduced graphene oxide aerogels (rGOAs) for challenging gas-phase separation was investigated with hexane isomers and benzene (C6 hydrocarbons) using inverse gas chromatography (IGC). For the first, rGOAs were synthesized with sodium dithionite (DTN) as a reductant. Experiments revealed that the most optimal DTN to graphene oxide mass ratio was 2:1, resulting in the highest specific surface area of 432.3 m2 g−1 and...
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The effect of calcination temperature on structure and photocatalytic properties of Au/Pd nanoparticles supported on TiO2
PublikacjaBimetallic nanoparticles, composed of two different metal elements, can exhibit peculiar electronic, optical, and catalytic or photocatalytic properties that are absent in the corresponding monometallic nanoparticles. We show the effect of calcination temperature (from 350 to 700°C) on the structure and the photocatalytic properties of Au/Pd-modified TiO2. The composition of the bimetallic Au/Pd nanoparticles in relation to their...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Electrochemical and photoelectrochemical properties of the interface between titania nanotubes covered by conducting polymer in aqueous by conducting polymer in aqueous electrolytes – The effect of various geometry and electrolytes concentration
PublikacjaIn the present work we show the impact of nanotubes (NTs) geometry of titania utilized as a substrate in organic-inorganic systems acting as a p-n junction on efficient conversion of radiation energy into electrochemical energy. The electrolytic bath composition and electrolysis conditions were controlled in order to obtain TiO2NTs of various geometry as a result of electrochemical oxidation of titanium foil. The electrode material...
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Impact Assessment of Electric Vehicles Integration and Optimal Charging Schemes Under Uncertainty: A Case Study of Qatar
PublikacjaThe integration of electric vehicles (EVs) is rapidly growing compared to conventional vehicles in Qatar. To assess how these electric vehicles will impact Qatar’s distribution network, it is necessary to accurately model EV loads. However, EV loads exhibit uncertainties due to driving behaviour in charging time, state of charge (SOC), number of trips, and distance travelled. This necessitates the development of a probabilistic...
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Automated measurement method for assessing thermal-dependent electronic characteristics of thin boron-doped diamond-graphene nanowall structures
PublikacjaThis paper investigates the electrical properties of boron-doped diamond-graphene (B:DG) nanostructures, focusing on their semiconductor characteristics. These nanostructures are synthesized on fused silica glass and Si wafer substrates to compare their behaviour on different surfaces. A specialized measurement system, incorporating Python-automated code, was developed for an in-depth analysis of electronic properties under various...
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Locust bean gum as green and water-soluble binder for LiFePO4 and Li4Ti5O12 electrodes
PublikacjaLocust Bean Gum (LBG, carob bean gum) was investigated as an environmentally friendly, natural, and water-soluble binder for cathode (LFP) and anode (LTO) in lithium-ion batteries (Li-ion). For the frst time, we show LBG as an electrode binder and compare to those of the most popular aqueous (CMC) and conventional (PVDF) binders. The electrodes were characterized using TGA/DSC, the galvanostatic charge–discharge cycle test, cyclic...
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Temperature-controlled nanomosaics of AuCu bimetallic structure towards smart light management
PublikacjaGold–copper nanostructures are promising in solar-driven processes because of their optical, photocatalytic and photoelectrochemical properties, especially those which result from the synergy between the two metals. Increasing interest in their internal structure, such as the composition or distribution of the Au and Cu as well as the size and shape of the nanoparticles, have developed to define their physicochemical properties. In...
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Tuning Electrochemical Performance by Microstructural Optimization of the Nanocrystalline Functional Oxygen Electrode Layer for Solid Oxide Cells
PublikacjaFurther development of solid oxide fuel cell (SOFC) oxygen electrodes can be achieved through improvements in oxygen electrode design by microstructure miniaturisation alongside nanomaterials implementation. In this work, improved electrochemical performance of an La0.6Sr0.4Co0.2Fe0.8O3-d (LSCF) cathode was achieved by the controlled modification of the La0.6Sr0.4CoO3-d (LSC) nanocrystalline interlayer introduced between a porous...
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The Effect of Increasing the Amount of Indium Alloying Material on the Efficiency of Sacrificial Aluminium Anodes
PublikacjaAl-Zn-In alloys having 4.2% zinc content and various indium content in the range of 0.02–0.2% were tested with respect to the most important electrochemical properties of sacrificial anodes in a cathodic protection, i.e., the current capacity and potential of the operating anode. The distribution of In and Zn in the tested alloys was mapped by means of the EDX technique, which demonstrated that these elements dissolve well in the...
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Supercapacitors - charge redistribution and restoring voltage
PublikacjaThe charge in supercapacitor is stored on electrodes and in electrolyte. The charges on electrodes create the Helmholtz double layer which is formed immediately with time constant of the order of seconds, while the charge storage in electrolyte is going on with time constant of the order of hundreds seconds. When the charged supercapacitor is shorted for few seconds, the charge from electrodes is discharged while the charge in...
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PREPARATION AND CHARACTERIZATION OF CoFe2O4/TiO2-PANI HYBRID NANOCOMPOSITE WITH MAGNETIC AND PHOYOCATALYTIC ACTIVITY
PublikacjaHybrid nanocomposites consisting of inorganic component and organic conducting polymer are promising materials, which can be applied in heterogeneous photocatalysis. Titanium(IV) oxide is widely used photocatalysts due to its non-toxicity, low cost and chemical stability. The main disadvantage of TiO2 is low photocatalytic activity under visible light. Conducting polymers, also known as conjugated polymers are polymer materials...
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Effect of shallow traps on admittance spectra of the system carrying SCLC and on values of charge carrier mobility extracted from susceptance
PublikacjaThe work concerns small-signal spectra of space-charge-limited current below threshold frequency (ft) of shallow traps. It is shown that below ft the small-signal concentration of trapped charge carriers is proportional to and in phase with small-signal concentration of free charge carriers, so there is no room for “slow shallow traps”. Conductance can be reduced by the traps, however no change in the range of real capacitance...
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The photocurrent quantum efficiency dependence on the applied voltage in organic solar cells
PublikacjaWe demonstrate that our recently reported model (Szmytkowski 2007 J. Phys. D: Appl. Phys. 40 3352) of the photocurrent quantum efficiency in organic semiconductors explains the external quantum efficiency dependence on the electric field in organic solar cells. This effect can be explained by taking into account that the photogeneration of charge carriers occurs via the electron-hole pair dissociation and the space charge effects...
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Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS2 devices
PublikacjaWe report on the depinning of nearly commensurate charge-density waves in 1T-TaS2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS2 is not accompanied by an observable abrupt increase in electric current—in striking contrast...
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The influence of the thickness, recombination and space charge on the loss of photocurrent in organic semiconductors: an analytical model
PublikacjaWe propose an analytical model of the photocurrent efficiency dependence on the light intensity in organic semiconductors. The influence of the thickness of sample, space charge effects and recombination of charge on the loss of photocurrent has been considered. We demonstrate that the presented model is the enhancement of an analytical model reported recently by Rappaport et al (2005 J. Appl. Phys. 98 033714). The method to identify...
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Electrical Interface Parameters of PEDOT: PSS: Effect of Electrodeposition Charge Evaluated Under Body Conditions for Neural Electrode Applications
PublikacjaThis study explores the influence of the deposition charge of poly(3,4-ethylenedioxythiophene) doped with polystyrene sulfonate (PEDOT:PSS) on its electrical interface parameters. For this purpose, PEDOT:PSS was fabricated by electrodeposition on commercial platinum electrodes with the time limited by different charges (1, 3, 6, 9 mC). Further, the electrodes were characterized regarding their electrical interface such as interfacial...
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Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
PublikacjaThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light-harvesting efficiency in the visible region, population of long-lived charge separated intermediates, as well as their charge-accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)-based black dye (Ru) incorporating a chromophoric...
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Airstrip Ground Improvement Works by Blasting Charge Technique and Dredged-Ash Material Mixture
PublikacjaSoil improvement by blasting charge technique is known in geotechnics as one of the efficient and inexpensive method. It can be used in preparing of underground to found road construction and buildings as well. The technique proves usefulness especially when dynamic load is applied. It is because of non-stiff or rather resilient type soil after improvement. In noncohesive or organic soil, blasting charge...
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Voltage Dependence of Supercapacitor Capacitance
PublikacjaElectronic Double-Layer Capacitors (EDLC), called Supercapacitors (SC), are electronic devices that are capable to store a relatively high amount of energy in a small volume comparing to other types of capacitors. They are composed of an activated carbon layer and electrolyte solution. The charge is stored on electrodes, forming the Helmholtz layer, and in electrolyte. The capacitance of supercapacitor is voltage- dependent. We...
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Redundant information encoding in QED during decoherence
PublikacjaBroadly understood decoherence processes in quantum electrodynamics, induced by neglecting either the radiation [L. Landau, Z. Phys. 45, 430 (1927)] or the charged matter [N. Bohr and L. Rosenfeld, K. Danske Vidensk. Selsk, Math.-Fys. Medd. XII, 8 (1933)], have been studied from the dawn of the theory. However, what happens in between, when a part of the radiation may be observed, as is the case in many real-life situations, has...
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Analysis of the image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells
PublikacjaWe consider the influence of image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells. The conclusion is that the charge carriers of one sign located in the material with lower permittivity recombine at the boundary between donor and acceptor phases. This process competes with the recombination of opposite sign charge carriers, leading to the reduction of the Langevin-type...
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Nongeminate recombination in organic bulk heterojunction solar cells: Contribution of exciton–polaron interaction
PublikacjaA new model to explain nongeminate recombination in organic bulk heterojunction solar cells is presented. We suggest that the annihilation of excitons on charge carriers at the interface between donor and acceptor phases competes with the bimolecular recombination of Coulombically bound electron–hole pairs. The exciton–polaron interaction gives visible contribution to the reduction of Langevin recombination. An analytical formula,...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublikacjaWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Magnetism and charge density waves in RNiC2(R=Ce,Pr,Nd)
PublikacjaWe have compared the magnetic, transport, galvanomagnetic, and specific-heat properties of CeNiC2, PrNiC2, and NdNiC2 to study the interplay between charge density waves (CDW) and magnetism in these compounds. The negative magnetoresistance in NdNiC2 is discussed in terms of the partial destruction of charge density waves and an irreversible phase transition stabilized by the field-induced ferromagnetic transformation is reported....
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Effect of electrode resistance on admittance spectra of planar organic device carrying SCLC and on charge carrier mobility extracted from susceptance
PublikacjaThe work presents small signal admittance spectra of a sandwich system with thin organic layer carrying a space charge limited current. The effect of series resistance of electrodes on the spectra is discussed. Spectra of small signal capacitance are added to get more detailed insight. The analysis performed shows that the series resistance can affect both parts of small signal response within a whole range of frequency. Moreover,...
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Synthesis and characterization of MoS2-carbon based materials for enhanced energy storage applications
PublikacjaThe article delves into the synthesis and characterization of MoS2-carbon-based materials, holding promise for applications in supercapacitors and ion batteries. The synthesis process entails the preparation of MoS2 and its carbon hybrids through exfoliation, hydrothermal treatment, and subsequent pyrolysis. Various analytical techniques were employed to comprehensively examine the structural, compositional, and morphological properties...
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Photoelectric properties of a novel MEH-PPV/F16ZnPc heterojunction
PublikacjaPhotoelectric properties of a novel poly[2-methoxy-5-(2-ethylhexyloxy-p-phenylenevinylen)] (MEH-PPV)/perfluorozincphthalocyanine (F16ZnPc) planar heterojunction provided with BCP and MoO3 buffer layers sandwiched between indium tin oxide (ITO) and Ag are shown. Efficient photogeneration of charge carriers at this junction is observed. Effect of bathocuproine (BCP) and MoO3 buffer layers on the performance of cells is analysed....
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Determination of ionic conductivity in the Bi-Si-O and Pb-Si-O glasses
PublikacjaImpedance spectroscopy measurements in various gas atmospheres were carried out in order to explain the doubts about the type of carriers and the mechanism of electrical conductivity in Bi-Si-O and Pb-Si-O glasses. In bismuth silicate glass, a typical ionic conductivity with oxygen ions as charge carriers was observed. The level of electrical conductivity of the glass at 400 °C was 5 × 10−8 S·cm−1 , with the activation energy of...