Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods (AIP) Matúš Dubecký, Stanislav Minárik, and František Karlický Abstract Sc2C(OH)2 is a prototypical non-magnetic member of MXenes, a promising transition-metal-based 2D materials family, with a direct band gap. We provide here benchmark of its fundamental gap ∆ obtained from many-body GW and fixed-node diffusion Monte Carlo…
Electronic nature transition and magnetism creation in vacancy defected Ti2CO2 MXene under biaxial strain: DFTB+U study. (ACS) Taoufik Sakhraoui, and František Karlický Abstract The structural, electronic, and magnetic properties of vacancy defect in Ti2CO2 MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite…
Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods (RSC) Miroslav Kolos, and František Karlický Abstract Seven hexagonal 2D materials consisting of elements of the IIIA and VA group (BN, BP, BA, AlN, GaN, GaP, and GaAs) were theoretically studied using first-principles methods. Simultaneous convergence in…
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,…
Název konference: The 2022 E-MRS Fall Meeting and Exhibit Data: 19-21 Září 2022 Místo konání: Warsaw, Poland Témata: 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.
Název Konference: The 18th Central European Symposium on Theoretical Chemistry Data: 7-10 Září 2022 Místo Konání: Balatonszárszó, Maďarsko Témata: 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.
Název konference: ACS Fall 2022 Data: 21-25 Srpna 2022 Místo konání: Chicago, USA (on-line) Téma: Optical gaps and excitons in semiconducting MXenes
Název Konference: PSI-K 2022 conference Data: 22-25 Srpna 2022 Místo konání: Lausanne, Switzerland Témata: 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.
