Secondary dopants and the doping methods were identified for increasing the electrical conductivity of a highly processable and a primarily doped polyaniline dinonylnaphthalene sulfonic acid (PANI-DNNSA). The secondary doping was carried out using fi...
Aluminum silicate based mineral “Sillimanite” (Al2SiO5) is important in the industrial preparation of aluminum-silicon alloys and cement. In the present study classical pair potential simulations are used to examine the intrinsic defect p...
Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi2O6. The formation of Ca-iro...
In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0....
The iron titanium oxide ilmenite (FeTiO3) is a technologically and economically important mineral in the industrial preparation of titanium-based pigments and spintronic devices. In this study, atomistic simulation techniques based on classical pair...
Lithium zinc silicate, Li2ZnSiO4, is a promising ceramic solid electrolyte material for Li-ion batteries. In this study, atomistic simulation techniques were employed to examine intrinsic defect processes; long range Li-ion migration paths, together...
Almandine garnet has received considerable amounts of interest due to its application in manufacturing and engineering processes. Defect processes, Fe-ion diffusion pathways, and promising dopants on the Al, Fe, and Si sites are examined using classi...
The alkali metal pyroxenes of the AVSi2O6 (A = Li and Na) family have attracted considerable interest as cathode materials for the application in Li and Na batteries. Computer modelling was carried out to determine the dominant intrinsic defects, Li...
The effects of different dopants on the synthesis, optical, electrical and thermal features of polyaniline were investigated. Polyaniline (PANI) doped with p-toluene sulfonic acid (PANI-PTSA), camphor sulphonic acid (PANI-CSA), acetic acid (PANI-acet...
The effects of Mg and Zn dopants on the catalytic performance of Pt/Al2O3 catalyst were investigated for dehydrogenation of perhydrodibenzyltoluene (H18-DBT) as a liquid organic hydrogen carrier. Al2O3 supports were modified with Mg and Zn to produce...
A series of green dopants based on 2,2-diphenylvinyl end-capped bithiophene and three different arylamine moieties (9-phenylcarbazole, triphenylamine, and N,N’-di-(p-tolyl)benzeneamine) were successfully synthesized by the Suzuki and Wittig coupling...
Rechargeable magnesium ion batteries have recently received considerable attention as an alternative to Li- or Na-ion batteries. Understanding defects and ion transport is a key step in designing high performance electrode materials for Mg-ion batter...
The electronic transport properties and rectifying behaviors of armchair silicene nanoribbons (ASiNRs) were investigated by using first-principles density functional theory, in which the left lead was pristine ASiNR and the right lead was doped ASiNR...
This review discusses recent achievements on grating fabrications in polymer optical fibers doped with photosensitive materials. First, different photosensitive dopants in polymer optical fibers (POFs) are summarized, and their refractive index chang...
The incorporation of nonmetal group dopants into a graphitic carbon nitride (g-C3N4) framework is fabricated by adding a small amount of hexamethylenetetramine during the thermal polymerization process. The material shows an excellent visible-light p...
Sn-10Bi low-bismuth-content solder alloy provides a potential alternative to the currently used Sn-Ag-Cu series due to its lower cost, excellent ductility, and strengthening resulting from the Bi solid solution and precipitation. This study primarily...
To ensure the safety and efficient operation of nuclear reactors, it is imperative to understand the effects of various dopants (Ti, Th, and Zr) on the solubility of the fission product Xe in UO2. In this study, Hubbard corrected density functional t...
Na3V2(PO4)3 (NVP), a NASICON-type material, has gained attention as a promising battery cathode owing to its high sodium mobility and excellent structural stability. Using computational simulation techniques based on classical potentials and density...
In the last decade, TiO2 nanotubes have attracted the attention of the scientific community and industry due to their exceptional photocatalytic properties, opening a wide range of additional applications in the fields of renewable energy, sensors, s...
Magnesium silicate (MgSiO3) is widely utilized in glass manufacturing, with its performance influenced by structural modifications. In this study, we employ classical and density functional theory (DFT) simulations to investigate the defect and dopan...
This study focuses on the ionic contribution by a chiral dopant added into a nematic host for preparing cholesteric liquid crystals (CLCs). Chiral structures were designated by individually incorporating two enantiomers, R5011 and S5011, into the nem...
Germanium is an important mainstream material for many nanoelectronic and sensor applications. The understanding of diffusion at an atomic level is important for fundamental and technological reasons. In the present review, we focus on the descriptio...
Owing to their special structure and excellent physical and chemical properties, conducting polymers have attracted increasing attention in materials science. In recent years, tremendous efforts have been devoted to improving the comprehensive perfor...
Metal oxide nanoparticles supported on heteroatom-doped graphitic surfaces have been pursued for several decades for a wide spectrum of applications. Despite extensive research on functional metal oxide nanoparticle/doped carbon nanomaterial hybrids,...
In this study, we designed mixed metal oxides with doping compound nano-constructions as efficient electrode materials for supercapacitors (SCs). We successfully prepared the Fe-dopant with NiCoOx grown on nickel foam (Fe-dopant@NiCoOx@NF) through a...
Sodium nickelate, NaNiO2, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion...
Lithium manganite, Li2MnO3, is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favou...
Ultraviolet radiation was used as a photochemical initiator to synthesize ethylene glycol dimethacrylate-methyl methacrylate copolymers. Infrared spectroscopy was used to calculate reactivity ratios and to identify the type of copolymerization. The r...
Halide based perovskite offers numerous advantages such as high-efficiency, low-cost, and simple fabrication for flexible solar cells. However, long-term stability as well as environmentally green lead-free applications are the real challenges for th...
Since the introduction of Perovskite Solar Cells, their photovoltaic efficiencies have grown impressively, reaching over 25%. Besides the exceptional efficiencies, those solar cells need to be improved to overcome some concerns, such as their intrins...
Perovskite solar cells are a hot topic of photovoltaic research, reaching, in few years, an impressive efficiency (25.5%), but their long-term stability still needs to be addressed for industrial production. One of the most sizeable reasons for insta...
Upconversion (UC) luminescence in doped lanthanide nanocrystals is associated with the energy migration (EM) process within clusters of dopant ions. The process of the synthesis of core–shell nanocrystals occurs at elevated temperatures, promot...
Two blue fluorescent dopants were designed and successfully synthesized, 5-(2,12-di-tert-butyl-5,9-dioxa-13b-boranaphtho [3,2,1-de]anthracen-7-yl)-5H-benzo[b]carbazole (TDBA-Bz) and 9-(2,12-di-tert-butyl-5,9-dioxa-13b-boranaphtho[3,2,1-de]anthracen-7...
Defect complexes consisting of point defects induced by the doping of rare earth elements (Nd, Er) into lutetium oxide (Lu2O3) host were investigated with respect to defect formation energies and defect configurations using atomistic simulations with...
This study explores the use of Cu dopant to improve the optoelectronic properties and stability of CsPbX3 perovskites for blue-light-emitting diode material. The addition of Cu causes the metal octahedron of orthorhombic CsPbBr3 to shrink, which rela...
Laser thermal annealing (LTA) has played an important role in the fabrication of scaled semiconductor devices by reducing the heat budget of the dopant activation process. During the laser annealing of entire wafer areas, the beam scanning pattern an...
Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but thos...
In this study, the feasibility of a new group of alkali-free high-entropy ABO3-δ perovskite cathodes, in which the B-site is occupied by a mixture of 3d and 4d/5d elements, is examined. Six different materials with a general formula of La(Cu0.2...
A series of dopant-free D-π-A structural hole-transporting materials (HTMs), named as SGT-460, SGT-461, and SGT-462, incorporating a planner-type triazatruxene (TAT) core, thieno[3,2-b]indole (TI) π-bridge and three different acceptors, 3-ethyl...
The low-lying HOMO level of the blue emitter and the interfacial miscibility of organic materials result in inferior hole injection, and long exciton lifetime leads to triplet-triplet annihilation (TTA) and triplet-polaron annihilation (TPA), so the...
Small liquid crystal domains with random director distributions were obtained to show novel optical isotropy using a holographic exposure processes to treat chiral dopant liquid crystal cells in the isotropic phase (i.e., polymer-stabilized isotropic...
Dy@C82 is one of the metallofullerenes studied as dopants for improvements of stability and performance of solar cells. Calculations should help in formulating rules for selections of fullerene endohedrals for such new applications in photovoltaics....
This paper investigates the microscale engineering aspects of n-type doped GaSb to address the challenges associated with achieving high electrical conductivity and precise dopant distribution in this semiconductor material. AC impedance spectroscopy...
It is a great challenge to develop low-cost and dopant-free polymer hole-transporting materials (HTM) for PSCs, especially for efficient air-processed inverted (p-i-n) planar PSCs. A new homopolymer HTM, poly(2,7-(9,9-bis(N,N-di-p-methoxylphenyl amin...
Crystalline silicon solar cells produced by doping processes have intrinsic shortages of high Auger recombination and/or severe parasitic optical absorption. Dopant-free carrier-selective contacts (DF-CSCs) are alternative routines for the next gener...
We investigate the effect of random dopant fluctuation (RDF)-induced variability in n-type junctionless (JL) dual-metal gate (DMG) fin field-effect transistors (FinFETs) using a 3D computer-aided design simulation. We show that the drain voltage (VDS...
The present study investigates Mg (0 ÷ 17.5 wt %), Cu (0 ÷ 21 wt %) and Ni (0 ÷ 20.2 wt %) dopants (M-doped) influence on photocatalytic activity of amorphous TiO2 thin films. Magnetron sputtering was used for the deposition of M...
Establishing the structure–property relationships of monomers and polymers via theoretical chemistry is vital for designing new polymer structures with a specific application. Developing bifunctional monomers with selective polymerizable sites...
Nematic liquid crystals (LCs) are known to undergo a phase transition to chiral nematic LCs possessing helices upon doping with enantiomeric molecules known as chiral dopants. The relationship between the helical pitch (
Ferroelectricity in hafnium oxide (HfO2)-based thin films has emerged as a scalable pathway toward CMOS-compatible non-volatile memories and logic devices. This study examines how dopant chemistry and film thickness influence the stabilization of the...
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