The Electronic and Optical Properties of Ultrathin Nanostructured Praseodymium Disulfide

Abstract

The lanthanide disulfides have been studied many times, but their various physical chemistry properties still need to be improved. In this paper, we carried out calculations based on density functional theory to investigate the structural, electronic, optical, and elastic properties for ultrathin nanostructured praseodymium disulfide. The band structures and density of states were calculations and analyses in the part of electronic property. We also calculated the real and imaginary parts of dielectric function, absorption coefficient, extinction coefficient and reflectivity to deeply analyze the optical properties. It’s found that praseodymium disulfide shows good characteristics required for potential photovoltaic applications. In addition, the elastic properties were evaluated to check mechanical stability and examine relevant elastic parameters such as Young’s modulus, shear modulus, Poisson’s ratio, etc. Our results indicate that praseodymium disulfide has attractive mechanical, electronic, and optical properties, which making this ultrathin nanostructure suitable for photovoltaic device and engineering applications.