| 1. |
- Castleton, Christopher, 1969-, et al.
(författare)
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Managing the supercell approximation for charged defects in semiconductors : Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:035215, s. 11-
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Tidskriftsartikel (refereegranskat)abstract
- The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) the leading finite size errors are inverse linear and inverse cubic in the supercell size and (b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but realigning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in < or = 200 atom supercells with no corrections, continuing to consider levels into the theoretical conductin band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.
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| 2. |
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| 3. |
- Nafari, Alexandra, 1980, et al.
(författare)
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MEMS Sensor for in Situ TEM Atomic Force Microscopy
- 2008
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Ingår i: Journal of microelectromechanical systems. - : IEEE Press. - 1057-7157 .- 1941-0158. ; 17:2, s. 328-333
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Tidskriftsartikel (refereegranskat)abstract
- Here, we present a MEMS atomic force microscope sensor for use inside a transmission electron microscope (TEM). This enables direct in situ TEM force measurements in the nanonewton range and thus mechanical characterization of nanosized structures. The main design challenges of the system and sensor are to reach a high sensitivity and to make a compact design that allows the sensor to be fitted in the narrow dimensions of the pole gap inside the TEM. In order to miniaturize the sensing device, an integrated detection with piezoresistive elements arranged in a full Wheatstone bridge was used. Fabrication of the sensor was done using standard micromachining techniques, such as ion implantation, oxide growth and deep reactive ion etch. We also present in situ TEM force measurements on nanotubes, which demonstrate the ability to measure spring constants of nanoscale systems.
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| 4. |
- Wiedorn, Max O., et al.
(författare)
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Megahertz serial crystallography
- 2018
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Ingår i: Nature Communications. - : Nature Publishing Group. - 2041-1723. ; 9
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Tidskriftsartikel (refereegranskat)abstract
- The new European X-ray Free-Electron Laser is the first X-ray free-electron laser capable of delivering X-ray pulses with a megahertz inter-pulse spacing, more than four orders of magnitude higher than previously possible. However, to date, it has been unclear whether it would indeed be possible to measure high-quality diffraction data at megahertz pulse repetition rates. Here, we show that high-quality structures can indeed be obtained using currently available operating conditions at the European XFEL. We present two complete data sets, one from the well-known model system lysozyme and the other from a so far unknown complex of a beta-lactamase from K. pneumoniae involved in antibiotic resistance. This result opens up megahertz serial femtosecond crystallography (SFX) as a tool for reliable structure determination, substrate screening and the efficient measurement of the evolution and dynamics of molecular structures using megahertz repetition rate pulses available at this new class of X-ray laser source.
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| 5. |
- Abd Mutalib, Nor Fariza, et al.
(författare)
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A Prediction for the Conversion Performance of H2S to Elemental Sulfur in an Ionic-Liquid-Incorporated Transition Metal Using COSMO-RS
- 2022
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Ingår i: CHEMISTRY-SWITZERLAND. - : MDPI AG. - 2624-8549. ; 4:3, s. 811-826
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, the conversion performance of hydrogen sulfide (H2S) to elemental sulfur in ionic-liquid-incorporated transition metals (ILTMs) is predicted using a conductor-like screening model for realistic solvents (COSMO-RS). The predictions were made via the establishment of a correlation between the conversion performance and solubility of H2S in ionic liquids (ILs). All molecules involved were optimized at the DFT/TZVP/M06 computational level and imported on the COSMOtherm program at equimolar conditions. For validation purposes, the solubility of ILs was predicted at 1 bar pressure. Simple regression analysis was used to establish a relationship between the solubility and conversion performance of H2S. The results indicate that the solubility prediction of ILs is accurate (R-2 = 93.40%) with a p-value of 0.0000000777. Additionally, the conversion performance is generally found to be dependent on the solubility value. Furthermore, 1-butyl-3-methylimidazolium chloride [bmim][Cl] was chosen as the base IL for incorporating the transition metal, owing to its solubility and selectivity to H2S. The solubility trend of ILTMs is found to follow the following order: [bmim][NiCl3] > [bmim][FeCl4] > [bmim][CoCl3] > [bmim][CuCl3]. According to the viscosity measurements of ILTMs, [bmim][NiCl3] and [bmim][FeCl4] exhibited the highest and lowest viscosity values, respectively. Therefore, [bmim][FeCl4] is a promising ILTM owing to its higher solubility and low viscosity for the application studied.
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| 6. |
- Akbari-Saatlu, Mehdi, et al.
(författare)
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H2S gas sensing based on SnO2thin films deposited by ultrasonic spray pyrolysis on Al2O3substrate
- 2021
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Ingår i: 2021 IEEE Sensors Applications Symposium (SAS). - 9781728194318
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Konferensbidrag (refereegranskat)abstract
- H2S gas is harmful for human health and environment, therefore novel gas sensors for real time and fast detection with high precision have been sought. Metal oxides are already known as promising candidate for this purpose. This article presents the performance of a gas sensor consists of a microheater and active layer formed on single alumina substrate for operating at high temperature applications. Ultrasonic spray pyrolysis deposition method was used to make both thick layer of SnO2 for microheater and thin and porous crystalline layer of SnO2 as sensing layer. The prepared sensor showed suitable dynamic response towards 10 to 50 ppm of H2S gas both in humid and dry conditions at 450 °C. In these experiments, the cross sensitivity of the sensor was also checked for other interfering gases e.g. CH4 and NO2.
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| 7. |
- Almeida, Tiago P., et al.
(författare)
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Ultra-Thin Films of Reduced Graphene Oxide (RGO) Nanoplatelets Functionalized with Different Organic Materials
- 2016
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Ingår i: Journal of Bioprocessing & Biotechniques. - : OMICS Publishing Group. - 2155-9821. ; 6:3
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Tidskriftsartikel (refereegranskat)abstract
- This work aims the functionalization of reduced graphene oxide nanoplatelets with chitosan (G-chitosan) and also with poly(styrenesulfonic acid) (GPSS), thus forming stable, dispersed aqueous solutions. G-chitosan and GPSS solutions allowed the layer-by-layer (LbL) film formation with glucose oxidase (GOx), establishing multilayered nanostructures with elevated control in thickness and morphology. The graphene nanoplatelets were characterized by UV-vis and FTIR spectroscopies, resulting in good adherence and linear deposition of the graphene nanoplatelets with GOx in the LbL structures.Cyclic voltammetry shows an enlargement in the current intensity with increasing number of deposited LbL layers, possibly owing to the formation of conducting paths by the graphene nanoplatelets in the tailored multilayer nanomaterial formed
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| 8. |
- Andersson, Henrik, et al.
(författare)
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Contacting paper-based supercapacitors to printed electronics on paper substrates
- 2012
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Ingår i: Nordic Pulp & Paper Research Journal. - 0283-2631 .- 2000-0669. ; 27:2, s. 476-480
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Tidskriftsartikel (refereegranskat)abstract
- Hybrid printed electronics, in which printed structures and silicon-based components co-exist will likely be among the first commercial solutions. In this case the paper substrate acts much in the same way as circuit boards, containing conductive tracks and acting as a carrier for the electrical components. It is important to consider the contacting of the components to be able to produce low resistance electrical contacts to the conductive tracks. Supercapacitors are able to deliver a large amount of current in a short time and are a good option for short term energy storage and if the printed product is to be used only one, or a few times, it can be the only power source needed. When manufacturing printed electronics, the overall resistance of the printed tracks as well as the contact resistance of the mounted components will add up to the total resistance of the system. A high resistance will cause a voltage drop from the power source to the component. This will waste power that goes to Joule heating and also the voltage and current available to components may be too low to drive them. If the intention is to use a power supply such as batteries or solar cells this becomes a limitation. In this article have been tested several conductive adhesives used to contact paper based supercapacitors to ink jet printed silver tracks on paper. The best adhesive gives about 0.3 Ω per contact, a factor 17 better compared to the worst which gave 5 Ω. The peak power that is possible to take out from a printed system with a flexible battery and super capacitors is about 10 times higher than compared with the same system with only the battery.
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| 9. |
- Andres, Britta, 1986-, et al.
(författare)
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Cellulose binders for electric double-layer capacitor electrodes : The influence of cellulose quality on electrical properties
- 2018
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Ingår i: Materials & design. - : Elsevier BV. - 0264-1275 .- 1873-4197. ; 141, s. 342-349
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Tidskriftsartikel (refereegranskat)abstract
- Cellulose derivatives are widely used as binders and dispersing agents in different applications. Binders composed of cellulose are an environmentally friendly alternative to oil-based polymer binding agents. Previously, we reported the use of cellulose nanofibers (CNFs) as binders in electrodes for electric double-layer capacitors (EDLCs). In addition to good mechanical stability, we demonstrated that CNFs enhanced the electrical performance of the electrodes. However, cellulose fibers can cover a broad range of length scales, and the quality requirements from an electrode perspective have not been thoroughly investigated. To evaluate the influence of fiber quality on electrode properties, we tested seven samples with different fiber dimensions that are based on the same kraft pulp. To capture the length scale from fibers to nanofibrils, we evaluated the performance of the untreated kraft pulp, refined fibers, microfibrillated cellulose (MFC) and CNFs. Electrodes with kraft pulp or refined fibers showed the lowest electrical resistivity. The specific capacitances of all EDLCs were surprisingly similar, but slightly lower for the EDLC with CNFs. The same electrode sample with CNFs also showed a slightly higher equivalent series resistance (ESR), compared to those of the other EDLCs. Graphite dispersions with MFC showed the best dispersion stability.
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| 10. |
- Andres, Britta, et al.
(författare)
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Characterization of nanographite and graphene produced in a high-pressure homogenizer
- 2014
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Ingår i: Graphene Week 2014.
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Konferensbidrag (refereegranskat)abstract
- Supercapacitor electrodes are often made of porous carbon materials such as activated carbon, but also graphene was frequently used as active electrode material. Graphene can be produced by mechanical exfoliation, chemical exfoliation, chemical vapor deposition or other elaborate methods. These techniques are relatively expensive and produce small quantities only. Recently we presented a method to produce nanographite and graphene by mechanical exfoliation of graphite in a high-pressure homogenizer. In our contribution “Large-scale production of graphene” by Nicklas Blomquist we suggest to optimize the geometry of the shear zone and increase the feeding pressure to obtain a higher yield.In this study we evaluated the influence of these process optimizations on the structural and electrical properties of the nanographite-graphene mixture. The produced dispersions were characterized in terms of particle size and shape by using a particle size analyzer, a transmission electron microscope (TEM) and an atomic force microscope (AFM). In order to analyze the performance of the produced material as electrodes for supercapacitors, electrodes were produced by vacuum filtration. The electrodes were studied by sheet-resistance and capacitance measurements. Furthermore, the structure of the electrode surface and the cross section of the electrode were visualized by using a scanning electron microscope (SEM).Comparisons with previously produced nanographite-graphene dispersions showed an increase in yield of the exfoliated nanomaterials. The optimized shear zone increased the production of nanosized particles and flakes and enhanced the material quality.
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