Nová publikace kolegy Masouda Shahrokhiho!

Multifunctional Single-Atom Catalysts on N- and P-Doped Triphenylene-Graphdiyne for Water Splitting and Oxygen Reduction Odkaz zde: https://doi.org/10.1021/acsaem.6c01386 Abstrakt: Single-atom catalysts (SACs) supported on 2D carbon materials are promising platforms for efficient and multifunctional electrocatalysis. Here, dispersion-corrected density functional theory (DFT) calculations were performed to investigate the HER, OER, and ORR activities of transition- and post-transition-metal…

Nová publikace se spoluautorstvím Masouda Shahrokhiho!

Anisotropic optical, mechanical, and thermal properties in thickness-dependent semiconducting 2D penta-AuPS from first principles Odkaz zde: https://doi.org/10.1016/j.rineng.2026.110999 Abstrakt: Inspired by the latest experimental synthesis of penta-AuPS layered materials [ACS Nano 2025, 19, 42299], we employ comprehensive first-principles calculations to extensively investigate the physical properties of the penta-AuPX (X=S, Se, Te) family. Our analysis of dynamical…

Jiří Kalmár, Talha Kalsoom a František Karlický publikovali nový článek!

Dimensionality-driven colossal excitons in semiconducting yttrium carbide (MXene) Odkaz zde: https://doi.org/10.1016/j.cartre.2026.100642 Abstrakt: The recent synthesis of stoichiometric Y2CF2 marks a paradigm shift in the MXene family, offering a pristine, semiconducting alternative to the metallic and surface-disordered variants typically produced via acid etching. Here, we employ state-of-the-art many-body perturbation theory (RPA and GW+BSE) to unravel the quasiparticle…

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)…