Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Author "Isakoviča, Inta"
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Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
Grechenkov, Jurij; Gopejenko, Aleksejs; Bocharov, Dmitry; Isakoviča, Inta; Popov, Anatoli I.; Brik, Mikhail G.; Piskunov, Sergei (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
Lin, Yin-Pai; Bocharov, Dmitry; Isakoviča, Inta; Pankratov, Vladimir; Popov, Aleksandr A.; Popov, Anatoli I.; Piskunov, Sergei (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 ... -
Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms
Lin, Yin-Pai; Neilande, Elina; Bandarenka, Hanna; Zavatski, Siarhei; Isakoviča, Inta; Piskunov, Sergei; Bocharov, Dmitri; Kotomin, Eugene A. (MDPI, 2024)Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase TiO2 nanofilms, focusing on their (101) and (001) surface terminations. Using model ... -
Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications
LIN, YIN-PAI; Isakoviča, Inta; Gopejenko, Aleksejs; Ivanova, Anna; Začinskis, Aleksandrs; Eglitis, Roberts; D’Yachkov, Pavel N.; Piskunov, Sergei (Multidisciplinary Digital Publishing Institute (MDPI), 2021)On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N-and S-doped, and N+S-codoped anatase TiO2 ...