arXiv subjects

Oussama Er-Riyahi

Publications and source records attributed to Oussama Er-Riyahi.

3 recordsLinked to original sources

arXiv2026

Understanding Graphene-Perovskite Interactions: From Flake Chemistry to Crystallisation and Solar Cell Performance

Graphene-derivatives are widely employed materials to improve bulk and interface properties of metal-halide perovskite devices. Yet the implications of their flake chemistry and interactions with the perovskite precursors remain unclear. Here, we show that pristine graphene flakes (GF) and more conventional graphene oxide flakes (GOF) are not interchangeable. Density functional theory calculations reveal that GOF interacts more strongly with the perovskite lattice but induces larger structural distortions, stronger interfacial polarisation, and localised gap states. In contrast, GF forms comparatively non-disruptive contacts, a response retained across a wide compositional range. Machine-learning atomistic simulations further show that GF contacts both Pb- and I-containing regions of solvated perovskite nanocrystals, with a strong solvent dependency. Solution spectroscopic characterization indicates that GF additives serve as scaffold for preorganised Pb/I-containing precursors, favouring film crystallisation. In this sense, GF enhances solar cell performance across perovskite compositions, but particularly those facing a more challenging crystallisation. In mixed Sn-Pb perovskite solar cells, GF raises the champion power-conversion efficiency from 21.5\% to 23.7\% with improved storage stability. These results establish pristine GF as a chemically defined additive and connect its atomic-scale interactions with precursor organisation, crystallisation, device performance, and stability.

cond-mat.mtrl-sci↗

arXiv2025

Interpreting Aqueous Two-Phase Extraction of Single-Walled Carbon Nanotubes with Highly Versatile Nonionic Polymers

The development of efficient separation methods is essential for the production of fine chemicals and materials. Among them, the aqueous two-phase extraction (ATPE) allows for the isolation of single-walled carbon nanotubes (SWCNTs) of specific structures and other substances. However, this easy-to-use method, in which an analyte is partitioned between two phases, still demands a better understanding of its mechanism to make its application more effective. Herein, we demonstrate how various biphasic systems can be formed according to the nature of the phase-forming components. Moreover, by employing polyethylene-block-poly(ethylene glycol) (PEPEG), previously unrecognized in this context, we reveal the versatility of nonionic polymers for ATPE, which can successfully act as phase-forming compounds, partitioning modulators, and dispersing agents. Interestingly, as proven by experiments and modelling, PEPEG exhibited chirality-sensitive preference toward SWCNTs, which can significantly facilitate the purification of SWCNTs using various approaches. Capitalizing on this finding, we report how the extraction environment may be tailored to promote the isolation of (8,3) SWCNTs and other chirality-enriched SWCNT fractions. The relationships noted, based on the examination of a model material (SWCNTs), provide substantial insight into the elusive mechanism of the ATPE purification approach, widely employed across a range of analytes, from cell organelles to nanostructures

cond-mat.mtrl-sci↗

arXiv2025

Polar Express: Rapid Functionalization of Single-Walled Carbon Nanotubes in High Dipole Moment Media

Fluorescent semiconducting single-walled carbon nanotubes (SWCNTs) hold considerable promise for photonics. Furthermore, the optical characteristics of the material can be significantly improved by covalent modification, which generates new spectral features in the near-infrared region and enhances its photoluminescence quantum yield. However, despite the dynamic development of this research domain, the importance of the solvent environment in which the SWCNT functionalization is conducted remains relatively unexplored. In this work, the complex relationships between solvent, dispersant, and SWCNTs were untangled to unravel the underlying phenomena. Through a systematic investigation of SWCNT reactivity in a broad spectrum of solvents, supported by multi-scale modeling enabled by our new implementation of a hybrid functional within SIESTA, we discovered that both the solvent medium and the dispersant enabling SWCNT solubilization affect not only the kinetics but also the course of the covalent modification of SWCNTs. Polar solvents proved to induce significant structural reorganization of polymer molecules on the SWCNT surface and enhance charge redistribution at the polymer-SWCNT interface. Consequently, we achieved a high degree of control over the optical properties of SWCNTs, and the tailored SWCNTs enabled facile optical detection of cholesterol, a significant risk factor for cardiovascular diseases.

cond-mat.mtrl-sci↗