Miroslav Kolos and František Karlický published a new paper!

Computational screening of MXene-based catalysts for chlorinated hydrocarbons removal Link here: https://iopscience.iop.org/article/10.1088/2515-7639/add37d Abstract: Chlorinated hydrocarbons, widely used in industrial applications, pose significant environmental and health risks due to their persistence and toxicity. Conventional remediation methods often face efficiency limitations, necessitating the exploration of innovative materials for effective pollutant degradation. MXenes, a novel class of two-dimensional…

Miroslav Kolos and František Karlický published a new paper!

Predicting Fundamental Gaps of Chromium-Based 2D Materials Using GW Methods Link here: https://doi.org/10.1021/acs.jpcc.4c07981 Abstract: Precise and accurate predictions of the two-dimensional (2D) material’s fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several variants built on various density functional theory (DFT) inputs.…

Another publication success for the Nanostructure Physics Group!

The effect of mixed termination composition in Sc, Ti, and V-based MXenes Link here: https://doi.org/10.1039/D4CP01397B Abstract: In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of M2C MXenes (M = Sc, Ti, V). We explore how different compositions and patterns of terminal groups affect the stability and…

Matúš Dubecký published a new paper in collaboration with international colleagues!

Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes Link here: https://doi.org/10.1063/5.0223733 Abstract: We have recently introduced an original method for sharply partitioning the correlation energy into dynamic and non-dynamic contributions. This method is based on the node of the Hartree–Fock (HF) Slater determinant and the stochastic projector fixed-node diffusion Monte Carlo (FNDMC)…

Jiří Kalmár and František Karlický published a new paper!

Strain-induced changes of electronic and optical properties of Zr-based MXenes Link here: https://doi.org/10.1063/5.0205991 Abstract: Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electrochemistry applications. However, necessary theoretical predictions at a precise/predictive level are complicated due to essential excitonic features and strong electron correlation…

Jiří Kalmár and František Karlický published a new paper!

Mn2C MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber Link here: https://doi.org/10.1039/D4CP02264E Abstract: Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we systematically investigated geometrical conformers and spin…

Barbora Vénosová and František Karlický published a new paper!

MXene’s Surface Functionalization Patterns and Their Impacts on Magnetism Link here: https://doi.org/10.1039/D4CP01319K Abstract: Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to partial coverage. Despite applicability and fundamental properties being…

Miroslav Kolos and František Karlický in cooperation with colleagues from India published a new paper!

Phonon Assisted Exciton Processes in Two-Dimensional Tungsten Monocarbide Link here: https://doi.org/10.1021/acs.jpcc.4c02062 Abstract: 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 and František Karlický published a new paper!

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 Link here: https://doi.org/10.1039/D3CP05665A Abstract: 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…