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Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
(MDPI, 2022)
We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ...
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 ...
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 ...
Ultraviolet Exposure Improves SERS Activity of Graphene-Coated Ag/ZrO2 Substrates
(MDPI, 2023)
This study reveals a significant improvement in surface-enhanced Raman scattering (SERS) activity of Ag/ZrO2 substrates covered with a few-layer graphene preliminary exposed to ultraviolet (UV) light. The SERS-active ...