Investigating structural, electronic and optical properties of Sc2CF2@Fe MXene: A first principle study

• Published in: Physica. B, Condensed matter Condensed matter, 2023-10, Vol.666, p.415124, Article 415124
• Main Authors: Shirvani, Fatemeh, Shokri, Aliasghar
• Format: Article
• Language: English
• Subjects: First principle calculations; MXene compounds; Optical properties; Photocatalytic properties
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2023.415124

In this work, the structural, electronic and optical properties of novel 2D Sc2CF2 MXene alloyed with Fe are studied by first-principles calculations. The computational method is based on the density functional theory (DFT) and generalized gradient approximation (GGA) considering non-spin–orbit and spin–orbit coupling (SOC). By analyzing the behavior of spin-polarized band structure and density of states (DOS), metallic behavior for all alloy compositions has been predicted. In addition, for all alloy compositions except for c=0.5, the ferromagnetic property has been discovered. Moreover, the optical properties like real and imaginary parts of dielectric and energy loss functions, optical conductivity, absorption coefficient, and reflectivity spectrum have been studied. The results of the absorption coefficient and reflectivity spectrum as a function of photon energy predict that the compounds can be sound absorbers at both visible-light and ultraviolet wavelength regions. •Calculations were performed by DFT on MXene Sc2CF2 and its alloy with Fe.•The Sc2CF2 showed band gap of 0.96 and 0.98 eV for non-SOC and SOC respectively.•Absorption spectrum represented good absorber at IR, visible light and UV regions.•Reflectivity showed that the compounds are transparent at some UV ranges.