Miroslav Kolos a František Karlický ve spolupráci s kolegy z Indie opublikovali nový článek!

Phonon Assisted Exciton Processes in Two-Dimensional Tungsten Monocarbide Odkaz zde: https://doi.org/10.1039/D3CP05665A Abstrakt: In this study, we utilized a rigorous ab initio-based finite momentum Bethe–Salpeter equation to investigate the photoluminescence emission in two-dimensional hexagonal tungsten carbide (h-WC). This thermodynamically stable monolayer exhibits an indirect optical gap, resulting in phonon-assisted emission. We observe that light absorption is…

Taoufik Sakhraoui a František Karlický opublikovali nový článek!

Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method Odkaz zde: https://doi.org/10.1039/D3CP05665A Abstrakt: We employed the recently developed density functional tight binding (DFTB) method’s Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXene, namely three types…

Nilesh Kumar, Miroslav Kolos a František Karlický opublikovali nový článek!

Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes Odkaz zde: https://doi.org/10.1063/5.0197238 Abstrakt: Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely, Hf3C2O2 and Hf2CO2. Using the first-principles calculation and excited state corrections, we proved their dynamical stability, reconciled their…

Barbora Vénosová a František Karlický opublikovali nový článek!

Modeling size and edge functionalization of MXene-based quantum dots and their effect on electronic and magnetic properties (ACS) Barbora Vénosová a František Karlický: Abstract In the last six years, the synthesis of MXene-based quantum dots (MXQDs) has gained widespread attention. Due to the quantum confinement effect, it is possible to significantly improve their properties compared…

Matúš Dubecký spolu s dalšími kolegy opublikovali nový článek!

Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant (ACS) Martin Šulka, Katarína Šulková, Petr Jurečka a Matúš Dubecký: Abstract Distinguishing between dynamic and nondynamic electron correlation energy is a fundamental concept in quantum chemistry. It can be challenging to make a clear distinction between the two types…