A5007635215- Machine Learning in Materials Science
- 2D Materials and Applications
- Molecular Junctions and Nanostructures
- MXene and MAX Phase Materials
- Semiconductor materials and interfaces
- Chalcogenide Semiconductor Thin Films
- TiO2 Photocatalysis and Solar Cells
- Integrated Circuits and Semiconductor Failure Analysis
- Semiconductor materials and devices
- Computational Drug Discovery Methods
- Advanced Photocatalysis Techniques
- Electrochemical Analysis and Applications
- Copper-based nanomaterials and applications
- Catalysis and Hydrodesulfurization Studies
- Electrocatalysts for Energy Conversion
University of Oulu
2016-2019
Peter the Great St. Petersburg Polytechnic University
2016
Abstract A critical factor for electronics based on inorganic layered crystals stems from the electrical contact mode between semiconducting and metal counterparts in electric circuit. Here, a materials tailoring strategy via nanocomposite decoration is carried out to reach metallic MoS 2 matrix transition nanoparticles. Nickel nanoparticles (NiNPs) are successfully joined sides of crystal through gold nanobuffers, forming magnetic NiNPs@MoS complexes. The intrinsic property remains...
We have performed a density functional theory study of the MoS2 monolayer and (100) (103) surfaces in relation to early stages hydrodesulfurization reaction. In many X-ray diffraction (XRD) results, surface exhibits higher peak than surface, yet one most frequently occurring has not been studied extensively. By analyzing experimental studies, we conclude that is edge when sample size thicker ∼10-15 nm. Herein, report first comparison reaction paths for formation sulfur vacancy on MoS2,...
A DFT study shows that the on-surface SO<sub>4</sub> groups affect significantly geometric, electronic structure, and optical properties of TiO<sub>2</sub> nanoclusters.
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In article number 1704526, Wei Cao and co-workers realize a metallic contact between the Ni layered MoS2 semiconductor by introducing gold nanobuffers, leading to substantial decrease of electric resistivity at M/S interface. Simultaneous microscopic spectroscopic determinations prove formation Ni–Au–MoS2 ternary alloy subjected facile wet method synthesis. The band alignment provide potential for semiconductors in future electronics.
<p>A connection between the oxidation state (OS) and Bader charge has been missing so far. To our knowledge, all previous work tried to connect OS with charges only few compounds. The aim of this was find a dependency charge, using <a>a large number compounds from an open database</a>. We show that <a>correlation indeed exists OSs charges</a> simplest machine learning algorithm, linear regression. applicability determining by in mixed-valence surfaces is...
A connection between the oxidation state (OS) and Bader charge has been missing so far. To our knowledge, all previous work tried to connect OS with charges only few compounds. The aim of this was find a dependency charge, using large number compounds from an open database. We show that correlation indeed exists OSs simplest machine learning algorithm, linear regression. applicability determining by in mixed-valence surfaces is considered.