A Comprehensive First‐Principles Analysis of the Physical Properties of Carbon Nanotubes Encapsulating Oligofurans as Novel Nanomaterials for Organic Photovoltaic Applications

Abstract

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.