First Principle calculations for structural and optoelectronic properties of MnNi1-xAgxGe alloys: A DFT study

Abstract

We investigate the optical and electronic characteristics of parental MnNiGe and doped MnNi1-xAgxGe (x = 4 %, 8 %, and 12 %) for photodetector and other electronic applications. First principles are applied to every calculation performed in the context of DFT. The generalized gradient approximation with the Hubbard potential included (GGA + U) has been chosen as the appropriate approximation to handle systems with strongly coupled electrons. The semi-metallic parental MnNiGe and doped MnNi1-xAgxGe (x = 4 %, 8 %, and 12 %) is ideal for conducting materials in electronics due to band overlapping, according to our findings. Degenerate doping of Ag into MnNiGe includes spinning the Fermi level, changing the DOS profile, and reducing the density of Fermi level states that allow tunneling from the valence band to the conduction band. An important part of this research is analyzing the refractive index, reflectivity, extinction coefficient, dielectric function, absorption coefficient, and energy loss function of parental MnNiGe and doped MnNi1-xAgxGe (x = 4 %, 8 %, and 12 %). According to our findings, it is possible to create a photo detector based on MnNi1-xAgxGe (x = 4 %, 8 %, and 12 %) that can detect light in the visible range (below 500 nm). It has also been found that the MnNi1-xAgxGe (x = 4 %, 8 %, and 12 %) exhibits the highest sensitivity to light with a wavelength of 450 nm. Due to its advantageous optical characteristics in the visible and ultraviolet regions, this material could be useful for the development of numerous optoelectronic applications.