Karolína’s Thesis Topic: The effect of surface terminations on the properties and reactivity of 2D transitional metal carbides Abstract: Vanadium carbides (V2CTx) are relatively poorly explored 2D materials. Due to the promising properties of vanadium in Mxenes, we performed calculations of cohesion energies, BDE (bond dissociation energy), dissociation energy, work function, band structure and charge…
Topic: Electronic and optical properties of 2D metal carbide-based heterostructure Abstract: This study investigates the electronic and optical properties of two chosen MXene-based van der Waals heterostructures. Selected advanced ab initio methods can effectively account for the excitonic effect, which is essential for the absorption spectra of 2D materials. We used such methods to obtain…
Oxygen-terminated Ti3C2 MXene as an excitonic insulator. (AIP) Nilesh Kumar and František Karlický Abstract Excitonic insulators originate from the formation of bound excitons (electron–hole pairs) in semiconductors and provide a solid-state platform for quantum many-boson physics. We determined the excitonic insulator phase of Ti3C2O2 monolayer from its indirect quasiparticle band structure and from the precise…
Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials (ACS) Vladimír Kolesár and Matúš Dubecký Abstract A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases…
Adsorption of atomic and molecular monolayers on Pt-supported graphene (Elsevier) Markéta Stachová, Matúš Dubecký, and František Karlický Abstract Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N, O, CO, CH, CH, and CH) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and,…
Conference name: The 2022 E-MRS Fall Meeting and Exhibit Dates: 19-21 September 2022 Place: Warsaw, Poland Topics: František Karlický: Optical gaps and excitons in semiconducting MXenes predicted by many-body methods. Jiří Kalmár: Magnetism in monolayer Mn2CO2 MXene. Nikola Macháčová: Many-body modeling of 2D materials-based van der Waals heterostructures.
Conference name: PSI-K 2022 conference Dates: 22-25 August 2022 Place: Lausanne, Switzerland Topics: Michal Novotný: Effect of terminal groups on layer cohesion in MXenes. Nilesh Kumar: Fundamental electronic and optical properties of Ti3C2O2 monolayer by many-body methods.
Topic: Approximate modeling of TiO2 nanotubes Abstract: This master thesis is based on creating computer models of titanium dioxide (TiO2) nanotubes and testing approximate methods which describe their electronic structure well. Recent applications of TiO2 nanotubes in hierarchical nanostructures for photocatalytic processes were considered as an inspiration for this thesis. The aim of the theoretical…
