First-principles calculations to investigate the dielectric and optical anisotropy in two-dimensional monolayer calcium and magnesium difluorides in the vacuum ultraviolet

Abstract

Abstract: Anisotropic dielectric and optical properties of two-dimensional (2D) calcium and magnesium difluorides were investigated in the vacuum ultraviolet (VUV) region of the electromagnetic spectrum (EM) using the first principles density functional theory (DFT). The anisotropy between the in-plane and out-of-plane directions shows that these materials are uniaxial, exhibiting optical and dielectric anisotropy. The optical functions of these anisotropic materials-optical absorption, photoconductivity, refractive index, reflection and extinction coefficients, and electron energy loss (EEL) spectra-are calculated in the framework of DFT. The low refractive index values and relatively small extinction coefficient make these materials alternative low-index 2D materials for the long wavelengths in the VUV region of the EM spectrum. The reflection and transmission spectra indicate the antireflective property of these materials. The calculated EEL function shows less energy loss of fast-traveling electrons in the material's medium. The maxima in the EEL spectrum are the main feature of plasma oscillations. The dissipation in the incident light radiation energy propagating through the dielectric medium is estimated with the dielectric loss tangent ( ). The magnesium difluoride is identified as a less dielectric loss medium than calcium difluoride in the VUV region. The present results suggest that these 2D materials are promising in low refractive index, high reflective, and antireflective coating materials in optoelectronic device applications. Also, electronic studies revealed that these are excellent materials for gate insulators in field-effect transistors based on 2D electronic materials.