A5042992463- Conducting polymers and applications
- Organic Electronics and Photovoltaics
- Machine Learning in Materials Science
- Ferroelectric and Piezoelectric Materials
- Nanomaterials for catalytic reactions
- Synthesis and properties of polymers
- Semiconductor materials and interfaces
- Catalytic Processes in Materials Science
- Silicon and Solar Cell Technologies
- Synthesis and Properties of Aromatic Compounds
- Advanced Physical and Chemical Molecular Interactions
- Catalysis and Hydrodesulfurization Studies
- Magnetic Properties and Synthesis of Ferrites
- Organic and Molecular Conductors Research
- Hydrogen embrittlement and corrosion behaviors in metals
- Organic Light-Emitting Diodes Research
- Multicomponent Synthesis of Heterocycles
- CCD and CMOS Imaging Sensors
- Plasmonic and Surface Plasmon Research
- Corrosion Behavior and Inhibition
- Surface and Thin Film Phenomena
- Material Properties and Failure Mechanisms
- Gold and Silver Nanoparticles Synthesis and Applications
- Material Science and Thermodynamics
- Power Transformer Diagnostics and Insulation
Chalmers University of Technology
2024
Uppsala University
2020-2022
Universidade Estadual de Ponta Grossa
2015-2020
Universidade Estadual de Campinas (UNICAMP)
1991
Plasmonic materials have optical cross sections that exceed by 10-fold their geometric sizes, making them uniquely suitable to convert light into electrical charges. Harvesting plasmon-generated hot carriers is of interest for the broad fields photovoltaics and photocatalysis; however, direct utilization limited ultrafast thermalization in metals. To prolong lifetime carriers, one can place acceptor materials, such as semiconductors, contact with plasmonic system. Herein, we report effect...
The development of new conductive polymers nowadays is one the most important technological areas in materials design. Computational investigation desired properties could save financial resources and time, but it to choose methodology that produces good results comparing experimental results. To verify prediction second hyperpolarizability (γ) oligomers Trans-Polyacetylene (TPA) by theoretical calculations, a series semi-empirical, Hartree-Fock (HF), Density Functional Theory (DFT)...
This work describes a viable hydrogen-induced sensitisation process toward stress corrosion cracking in chromia-forming nickel base alloys owing to oxidation by water. A mechanistic chemical understanding of the based on repeated and re-healing oxide scale emerges from experiment-guided first-principles calculations. Piggybacking processes during cracking-healing cycles are understood cause towards formation growth macroscopic cracks. Under light-water reactor conditions, healed comprises an...
We evaluate the qualitative and quantitative accuracy of various flavors density functionals with without accounting for dispersion corrections. Our test system is nickel in form bulk, surfaces, nanoparticles which we compute structural properties, bulk cohesive energies, surface work functions compare to experimental data. find that inclusion any dispersion, either by an a posteriori correction or self-consistent treatment explicitly computing nonlocal correlation contribution total energy,...
It has been suggested in the literature that keto-to-enol tautomerization plays a vital role for lignin fragmentation under mild conditions. On other hand, previous modelling shown adsorbed keto form is more stable than enol on Pd(111) catalyst. The current density functional theory study of model molecules shows that, gas-phase, enol, but Pd surface, we find conformers are at least as keto. This supports experimental result favourable reaction pathway depolymerization involves keto-enol...
Adsorbate induced work function modification of Ni have been investigated by means first-principles calculations. More specifically, the adsorption Li, Na, Si, Zr, Pd, Pt, or Sn at various coverages on low-index surface models considered. In case Sn, a more thorough investigation was performed comparing as an overlayer structure with alloy formation. Our calculations suggest that most stable [email protected] configuration corresponds to alloy, and here Ni(100)c(2 × 2)-Sn, Ni(110)c(2...
The development of new electroluminescence polymers for specific colour tuning in Polymer Light Emitting Devices (PLEDs) is currently one the most important fields organic electronics. This work reports a synthesis electroluminescent polymer and concomitant test as PLED emissive layer. polymer, synthesised from fluorene, poly(9,9'-n-dihexil-2,7-fluorenodiilvinylene-alt-2,5thiophene) or PFT. luminescence shows large bands with maxima around 480 nm absorption 560 emission. device was made...
This work reports on the performance of density functional theory (DFT) for a series single and binary systems, aiming quantitative description $\mathrm{Ni}X$ ($X=\mathrm{C}$, Si, Ge, Sn) alloys. Both semilocal GGA meta-GGA functional, with without dispersion corrections, are tested. We found in our study that no simultaneously provides an accurate investigated structural energetic properties. However, spread computed DFT data could be rationalized terms distribution reduced gradients...
Organic semiconductors have unique molecular properties that hardly ever are found in biochemical macromolecules, as charge transport and planarity of polymeric chain. The first step to understand these is based on reliable geometric description systems, where semi-empirical methodologies can provide good results with low computational cost. In this study, PEDOT dimer rotational barrier was investigated by three (PM6, PM7 RM1) B3LYP/6-31+G(d,p) DFT level theory, comparing experimental for...
The organic Light Emitting Diodes (OLEDs) have been attracting considerable interest due to low cost of production and their use in producing flexible electronic materials. Poly [2-methoxy-5-(20-ethylhexyloxy)-1,4-phenylene] vinylene (MEH-PPV) is one the most interesting materials that can be applied as OELDs its electroluminescent characteristic visible region electromagnetic spectrum. (3,4 ethylenedioxithiophene) (PEDOT) has investigated for applications solar cells. Computational...