Nová publikace se spoluautorstvím Masouda Shahrokhiho!

First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications Odkaz zde: https://www.mdpi.com/1996-1944/19/5/907 Abstrakt: While diverse previously fabricated pristine and hydrogenated borophene lattices have been characterized predominantly by their metallic nature, a recent experimental breakthrough has introduced α′–B8H4, a semiconducting hydrogenated borophene phase, opening new avenues for…

Nová publikace se spoluautorstvím Masouda Shahrokhiho!

Hetero[8]circulene-Based 2D Materials: A DFT Study of Electronic, Mechanical, and Transport Properties Odkaz zde: https://doi.org/10.1021/acsaem.5c03121 Abstrakt: Two-dimensional (2D) covalent organic frameworks (COFs) with nanoporous structures are a promising platform for high-performance semiconductors. Building on the recent experimental synthesis of 2D polymeric tetraoxa[8]circulene (pTOC) (Liu, F.; Yan, Y.; Tang, W.; Qie, B.; Chen, J.; Wang, Z.;…

Nová publikace se spoluautorstvím Františka Karlického a Masouda Shahrokhiho!

First-principles investigation of novel stable, strong, and highly attractive semiconducting nanoporous C3N and CN monolayers Odkaz zde: https://doi.org/10.1016/j.rechem.2026.103088 Abstrakt: In recent breakthroughs in the field of nanoporous carbon-nitride two-dimensional (2D) nanomaterials, two novel covalent organic frameworks (COFs) with a C3N stoichiometry (J. Am. Chem. Soc. 2024, 146, 18151 & Angew. Chem. 2024, 136, e202415624) have been synthesized.…

Nová publikace kolegy Masouda Shahrokhiho!

First-principles discovery of stable, anisotropic, semiconducting Sb2X2O (X = S, Se) and Janus Sb2SSeO nanosheets for optoelectronics and photocatalysis Odkaz zde: https://doi.org/10.1016/j.mtener.2025.102172 Abstrakt: In this work, we conduct a comprehensive first-principles investigation into the design and discovery of novel antimony oxychalcogenide monolayers Sb2X2O (X = S, Se) and Janus Sb2SSeO, examining their structural stability, elastic, electronic, optoelectronic,…

Nová publikace se spoluautorstvím Masouda Shahrokhiho!

Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers Odkaz zde: https://doi.org/10.1016/j.carbon.2025.121092 Abstrakt: Nanoporous carbon-nitride covalent organic frameworks (CN-COFs) represent an emerging class of nanomaterials with tunable architectures and scalable synthesis routes. Recent advances introduced four novel CN-COFs nanosheets, featuring hybrid benzene/s-triazine cores. Using these advances…

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

Stacking-Dependent Interlayer Excitons in BP/CrSe2 van der Waals Heterostructure Odkaz zde: https://pubs.acs.org/doi/10.1021/acs.nanolett.5c03389 Abstrakt: The emergence of two-dimensional van der Waals (vdW) heterostructures has revolutionized exciton-based research due to their tunable electronic and optical properties. Here, we present a systematic many-body study of a BP/CrSe2 vdW heterostructure composed of experimentally realized boron phosphide (BP) and chromium diselenide (CrSe2)…

Taoufik Sakhraoui a František Karlický publikovali nový článek!

Electronic and Magnetic Properties of Ordered Double TransitionMetal MXenes: Ti2MC2T2 (M = Cr, Mo, and W; T = F, O, OH, and Cl) Odkaz zde: https://doi.org/10.1021/acsomega.5c05596 Abstrakt: Here, we use a GFN-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian of the density functional tight binding (DFTB) method to study the structural, electronic, and magnetic properties…

Masoud Shahrokhi publikoval nový článek!

Stability of single-atom Pt-alloyed cu clusters supported on γ-Al2O3: A DFT study of size and oxidizing environment effects Odkaz zde: https://doi.org/10.1016/j.commatsci.2025.114346 Abstrakt: Single-Cluster Catalysts (SCCs) have garnered significant interest due to their high atom economy, stability, activity, and selectivity in various chemical reactions. In this work, density functional theory (DFT) calculations and ab initio molecular…

Barbora Vénosová a František Karlický publikovali nový článek!

Effects of surface functionalization and size of MXene-based quantum dots on their optical properties: the exciton confinement matters Odkaz zde: https://doi.org/10.1039/D5NR03127C Abstrakt: In this study, we explore the influence of surface functionalization and quantum dot size on the electronic and optical properties of MXene quantum dots (MXQDs) using time-dependent density functional theory. Our findings demonstrate…