First-principles calculations of electronic properties under different magnetic order and optical properties of 2D AlOF monolayer

Abstract

Two-dimensional materials have emerged as promising candidates for service in miniaturized electronic and optoelectronic devices due to their exceptional properties and atomically thin dimensions. Here we study the structural, electronic, and optical properties (e.g., the absorption coefficient and optical conductivity) of 2D AlOF using density functional theory. Our 2D AlOF monolayer is dynamically stable. The TDOSs and BS calculations show that this monolayer would be an insulator. The total density of states and electronic band structures of AlOF are accomplished under different magnetic orders employing the DFT+U (U=1 and 7 eV) Hubbard approach. We demonstrate that the band gap energy Eg of the AlOF layer can be controlled by applying different magnetic orders, e.g., non-magnetic (NM), Ferromagnetic (FM), and Antiferromagnetic (AFM). The spin-up and spin-down band structures show that the band gap nature can be modified by changing U from 1 eV to 7 eV. The effect of FM and AFM on the nature of the band gap energy is the same. Besides, the AlOF compound has a high absorption coefficient in the 5.23-30 eV region. This AlOF compound appears transparent once the incident light’s frequency surpasses the plasma frequency (30.00 eV). The significance of the absorption coefficient and gap energy indicate that this substance will perform well in optoelectronic devices.