A Comprehensive First-Principles Analysis of the Physical Properties of Carbon Nanotubes Encapsulating Oligofurans as Novel Nanomaterials for Organic Photovoltaic Applications Soufiane Elhadfi, Jamal Chenouf, Zakariya Arbaoui, Brahim Fakrach, Abdelhai Rahmani, et al. Physica Status Solidi B Basic Research, 2026 This study investigates the structural and optoelectronic properties of oligofurans (nFu, ) confined within single‐walled carbon nanotubes (CNTs), forming nanohybrid systems (nFu@CNT). Using ab initio calculations, we analyze how encapsulation affects both the stability and the electronic and optical behavior of the host nanotube. The optimal nanotube diameters for stable confinement are determined through Lennard–Jones potential analysis. Once the most favorable configurations are identified, the structural, electronic, and optical responses of empty and filled nanotubes are systematically compared. Results reveal that confinement significantly modifies the optoelectronic characteristics, particularly enhancing light–matter interactions. The nanohybrids display strong absorption coefficients, reaching values on the order of cm across the UV–visible–near‐infrared (NIR) spectrum. These findings highlight the potential of oligofuran–nanotube hybrids as promising candidates for photovoltaic heterojunction applications, where synergistic effects between the nanotube and confined molecules can be exploited to improve excitonic solar cell performance.
Probing the Optoelectronic and Thermoelectric Properties of Methylammonium Germanium Halide Perovskites CH3NH3Ge(Br,Cl)3 within First Principles Calculations Soufiane Elhadfi, Jamal Chenouf, Zakariya Arbaoui, Brahim Fakrach, Rahmani Abdelhai, et al. Physica Status Solidi B Basic Research, 2026 Lead halide perovskites, particularly hybrid compounds based on germanium and methylammonium, offer a compelling combination of nontoxicity, environmental stability, and high efficiency, making them promising absorber materials for photovoltaic and thermoelectric applications. In this work, the optoelectronic and thermoelectric properties of methylammonium germanium halide perovskites CH 3 NH 3 Ge(Br,Cl) 3 are investigated through comprehensive first‐principles calculations. The electronic band structure results reveal that both CH 3 NH 3 GeCl 3 and CH 3 NH 3 GeBr 3 are direct bandgap semiconductors, with bandgaps of 2.95 and 2.10 eV, respectively. These compounds also exhibit remarkable optical properties, with absorption coefficients reaching 3.06 × 10 5 cm −1 for CH 3 NH 3 GeCl 3 and 3.24 × 10 5 cm −1 for CH 3 NH 3 GeBr 3 in the visible regions. Such strong absorption highlights their potential as efficient candidates for optoelectronic and photovoltaic applications. Furthermore, the figure of merit attains values of 0.99 for CH 3 NH 3 GeCl 3 and 0.98 for CH 3 NH 3 GeBr 3 near room temperature, underscoring their strong promise for thermoelectric applications.
Stability and Raman analysis of 1D carbon-boron nitride van der Waals heterostructure O. El Bouayadi, S. Elhadfi, J. Chenouf, S. A. A. Abdelkader, B. Fakrach, et al. E3s Web of Conferences, 2025 In this work, we investigate the one dimensional van der Waals heterostructures formed by single-walled carbon nanotubes (SWCNTs) trapped inside single-walled boron nitride nanotubes (SWBNNTs) by a combination of molecular dynamics, the bond polarisability model, and the spectral moments method. Utilizing the Lennard-Jones potential, we examined the structural stability of the SWCNT(14,0)@SWBNNTs heterostructures. We calculated the optimal diameter of the host SWBNNTs at which the resulting SWCNT(14,0)@SWBNNTs heterostructures are stable. We then reported the Raman spectra of the SWCNT(14,0), SWBNNT(23,0), and SWCNT(14,0)@SWBNNT(23,0) calculated in the wavenumbers range of 0-1800 cm− 1. The structural stability of the SWCNT(14,0)@SWBNNT(23,0) coaxial heteronanotubes, as well as a possible charge transfer phenomenon occurring between the inner and the outer nanotubes, are investigated by analysing how encapsulation affects the Raman active modes of the guest SWCNT(14,0) and the host SWBNNT(23,0).
