Conference name: The 18th Central European Symposium on Theoretical Chemistry Dates: 7-10 September 2022 Place: Balatonszárszó, Hungary Topics: Barbora Vénosová: MXene quantum dots: Effect of surface/edge functionalization on their optical properties. Michal Novotný: Chemistry of Mxene terminal groups and their effect on layer cohesion.
Conference name: ACS Fall 2022 Dates: 21-25 August 2022 Place: Chicago, USA (on-line) Topic: Optical gaps and excitons in semiconducting MXenes
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…
Large Exciton-Driven Linear and Nonlinear Optical Processes in Monolayers of Nitrogen Arsenide and Nitrogen Antimonide (ACS) Miroslav Kolos, Rekha Verma, František Karlický and Sitangshu Bhattacharya Abstract We demonstrate that atomically thin nitrogen-based binary group V wide band gap indirect semiconductors (β-NX (X = As, Sb)) embody 3-fold valley degenerated band structures and strong linear and…
Conference name: The 12th edition of Graphene Conference series, the largest European Event in Graphene and 2D Materials (Graphene 2022) Dates: 05-08 July 2022 Place: Aachen, Germany Topic: DFTB study of the electronic and magnetic properties of titanium carbide Mxene
Bandgap engineering and modulation of thermodynamic, and optical properties of III-N monolayers XN (X=In, Ga & Al) by mutual alloying (IOP) Nilesh Kumar, Rajneesh Chaurasiya, František Karlický and Ambesh Dixit Abstract We investigated the structural, thermodynamic, and optoelectronic properties of InxAl1-xN, InxGa1-xN, and GaxAl1-xN alloys for x = 0.25, 0.50 and 0.75. The optimized lattice…
Conference name: 25th International Workshop on Quantum Systems in Chemistry, Physics and Biology Dates: 19-24 June 2022 Place: Toruń, Poland Topics: Roman Fanta: Computational study of electronic structure of scandium-based MXenes. Vladimír Kolesár, Martin Mistrík: Noncovalent interactions involving d-elements by fixed-node diffusion Monte Carlo method.
