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Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)
Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ...
Electron Beam-Assisted Synthesis of YAG:Ce Ceramics
(MDPI, 2023)
In this work, we present the results of the structure and luminescence properties of YAG:Ce (Y3Al5O12 doped with Ce3+ ions) ceramic samples. Their synthesis was carried out by sintering samples from the initial oxide powders ...
Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures
(MDPI, 2023)
In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, ...
Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting
(MDPI, 2023)
Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents ...
Electronic, optical, and vibrational properties of an AgAlS2 crystal in a high-pressure phase
(MDPI, 2023)
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal ...
Improvement of Heat Dissipation in Ag/Ni Substrates for Testing Cu-TiO2/TiO2-Modified Filters Using SERS Spectroscopy
(MDPI, 2023)
Surface-enhanced Raman scattering (SERS) spectroscopy is used to investigate a composition of wash swabs from the Cu-TiO2/TiO2-modified filters with disinfecting ability. Macroporous Si chips coated with conformal 800 nm ...