Optoelectronic properties of porphine-functionalized carbon nanotubes: DFT exploration

Abstract

This paper investigates the electronic and optical properties of porphine-functionalized single-walled carbon nanotube (SWCNT) compound using density functional theory (DFT). The functionalization of pristine SWCNT with porphine, according to numerical simulations, increases the band gap energy of the SWCNT material from 0.288 eV to 0.361 eV. As a result, there is a change in the total density of states (TDOS) peaks near to the Fermi level. After the combination of SWCNT and porphine chain, the absorption coefficient of the pristine SWCNT increases in the visible region while decreasing in the ultraviolet range. The observed redshift in the absorption peak of the functionalized SWCNT is attributed to the J-aggregate character. The electronic and optical characteristics of the SWCNT structure are strongly influenced by porphine functionalization. As a result, the porphine-functionalized SWCNT system shows great potential for various applications in materials science, particularly in optoelectronics. The SWCNT, porphine, and SWCNT–porphine structures were simulated using the CASTEP code. This simulation enables a detailed investigation of the modifications induced by porphine functionalization on the electronic and optical properties of SWCNT. Key properties such as band structure, density of states (DOS), dielectric function, absorption coefficient, complex refractive index, optical conductivity, reflectivity, and energy loss function were analyzed to assess the potential enhancements brought by the porphine substitution. • Employed the CASTEP software for modeling and simulating the structures of SWCNT, Porphine, and SWCNT-Porphine composite. • Utilized the GGA+PBE approximation to assess the electronic characteristics of SWCNT, Porphine, and SWCNT-Porphine composite. • Employed the GGA+PBE approximation to analyze the optical properties of SWCNT, Porphine, and SWCNT-Porphine composite.