Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions

B McLean, I Yarovsky - Small, 2024 - Wiley Online Library
Silica nanoparticles (SNPs), one of the most widely researched materials in modern science,
are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of …

Mechanical response and grain boundary behavior of (HfNbTaTiZr) C high-entropy carbide ceramics and its constituent binary carbides

C Li, T Fu, X Shen, H Hu, S Weng, D Yin, X Peng - Surfaces and Interfaces, 2024 - Elsevier
The structure and mechanical response of grain boundaries (GBs) are essential for
predicting the mechanical properties of polycrystalline materials. Understanding the …

Controlling the TiN electrode work function at the atomistic level: a first principles investigation

A Calzolari, A Catellani - IEEE Access, 2020 - ieeexplore.ieee.org
The paper reports on a theoretical description of work function of TiN, which is one of the
most used materials for the realization of electrodes and gates in CMOS devices. Indeed …

Structure, Oxygen Content and Electric Properties of Titanium Nitride Electrodes in TiNx/La:HfO2/TiNx Stacks Grown by PEALD on SiO2/Si

EI Suvorova, OV Uvarov, KV Chizh, AA Klimenko… - Nanomaterials, 2022 - mdpi.com
This work reports experimental results of the quantitative determination of oxygen and band
gap measurement in the TiNx electrodes in planar TiNx top/La: HfO2/TiNx bottom MIM …

Accurate prediction of migration barrier of oxygen vacancy in and : Explaining experimental results with density functional theory

SV Inge, A Pandey, U Ganguly, A Bhattacharya - Physical Review B, 2023 - APS
Resistive-switching-based memory is a popular research area for majorly neuromorphic,
nonvolatile memory design and in-memory computing. Pr 1− x Ca x MnO 3 [PCMO (x)] is …

Initial oxidation on 12 grain boundaries in pure TiN coating and on (Al, Si, Cr) doped Σ3 (111) grain boundaries: A first-principles calculations

S Wang, Y Kong, L Chen, Y Du - Surfaces and Interfaces, 2023 - Elsevier
In this work, using first-principles calculation method, the effect of twelve< 110> symmetric tilt
grain boundaries (GBs) on the initial oxidation behavior of TiN was studied. Firstly, the …

Temperature-dependent electroluminescence of a gate pulsed silicon carbide metal–oxide–semiconductor field-effect transistor: Insight into interface traps

M Weger, MW Feil, M Van Orden, J Cottom… - Journal of Applied …, 2023 - pubs.aip.org
Switching a silicon carbide (SiC) metal–oxide–semiconductor field-effect transistor between
inversion and accumulation with removed drain and grounded source terminals leads to …

Adsorption and Surface Diffusion of Atomic Ru on TiN and SiO2: A First-Principles Study

C Ahn, JH Jung, JJ Kim, DC Lee, B Shong - Coatings, 2023 - mdpi.com
Ruthenium (Ru) has been suggested as one of the promising materials for nanoscale
interconnects to substitute copper (Cu) that is currently used in the semiconductor industry …

Coverage-dependent stability of Ru x Si y on Ru (0001): a comparative DFT and XPS study

J Cottom, S van Vliet, J Meyer, R Bliem… - Physical Chemistry …, 2024 - pubs.rsc.org
This work investigates the interaction of silicon with ruthenium, extending from Si-defect
centers in ruthenium bulk to the adsorption of Si on the Ru (0001) surface. Using density …

Microstructure and electronic property of pristine and thermal barrier layers TiN/AlN/ZrB2 buffered 4H-SiC/W interface from first principles study

Y Zhu, H Yang, X Zhang, D Yin - Applied Surface Science, 2021 - Elsevier
Improving the mechanical behavior and understanding underlying mechanism of
ceramics/metal systems play a fundamental role in engineering the novel film/coating …