New Publication Co-Authored by Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 15. 5. 2026

Anisotropic optical, mechanical, and thermal properties in thickness-dependent semiconducting 2D penta-AuPS from first principles Link here: https://doi.org/10.1016/j.rineng.2026.110999 Abstract: 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 and František Karlický published a new paper!

All posts, PublicationsBy Marie Musiolkova 22. 4. 2026

Dimensionality-driven colossal excitons in semiconducting yttrium carbide (MXene) Link here: https://doi.org/10.1016/j.cartre.2026.100642 Abstract: 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…

Taoufik Sakhraoui represented our team at the APS Global Physics Summit 2026!

All posts, ConferencesBy Marie Musiolkova 27. 3. 2026

Taoufik Sakhraoui gave an excellent presentation at the APS March Meeting 2026, the largest physics conference in the world, held on March 15-20 in Denver, Colorado. In his talk, he presented research focused on the impact of mixed surface terminal groups and defect formation on the magnetic and electronic properties of Ti2C MXene using the…

New Publication Co-Authored by Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 2. 3. 2026

First-Principles Insights into Recently Synthesized α′–B8H4 Hydrogenated Borophene: A Stable Semiconducting Monolayer for UV Photodetection and Optoelectronic Applications Link here: https://www.mdpi.com/1996-1944/19/5/907 Abstract: 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…

New Publication Co-Authored by Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 11. 2. 2026

Hetero[8]circulene-Based 2D Materials: A DFT Study of Electronic, Mechanical, and Transport Properties Link here: https://doi.org/10.1021/acsaem.5c03121 Abstract: 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.;…

New Publication Co-Authored by František Karlický and Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 26. 1. 2026

First-principles investigation of novel stable, strong, and highly attractive semiconducting nanoporous C3N and CN monolayers Link here: https://doi.org/10.1016/j.rechem.2026.103088 Abstract: 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.…

New Publication by our colleague Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 2. 1. 2026

First-principles discovery of stable, anisotropic, semiconducting Sb2X2O (X = S, Se) and Janus Sb2SSeO nanosheets for optoelectronics and photocatalysis Link here: https://doi.org/10.1016/j.mtener.2025.102172 Abstract: 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,…

New Publication Co-Authored by Masoud Shahrokhi!

All posts, PublicationsBy Marie Musiolkova 25. 11. 2025

Machine learning-assisted first-principles study of structural, electronic, optical, thermal, and mechanical properties of novel s-triazine-based organic framework monolayers Link here: https://doi.org/10.1016/j.carbon.2025.121092 Abstract: 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 and František Karlický published a new paper!

All posts, PublicationsBy Marie Musiolkova 18. 11. 2025

Stacking-Dependent Interlayer Excitons in BP/CrSe2 van der Waals Heterostructure Link here: https://pubs.acs.org/doi/10.1021/acs.nanolett.5c03389 Abstract: 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)…