Investigation of the Optoelectronic, γ-Attenuation, and Thermodynamic Properties of Novel MnGa2P3H4NO14 for Energy Applications: A DFT Study

Abstract

Transparent conducting oxides (TCOs) from the semiconductor family have garnered considerable interest due to the growing popularity of optoelectronic and thermodynamical applications. Our present study has presented findings on the electronic, optical, and thermodynamic characteristics of spinel oxide MnGa₂P₃H₄NO₁₄; using density functional theory (DFT), we utilized first-principles calculations carried out with the Wien 2 k software package. The calculations were performed using the generalized-gradient-approximation plus Hubbard potential U (GGA+U) method for the doped materials. The band structure calculation reveals that the parent compound exhibits a semiconducting nature and a direct band gap of 2.9 and 1.7 eV for spin-up and down channels, respectively. The stability of the material is assessed by evaluating its formation energies, which reveal that spinel oxide exhibits the highest stability. The thermodynamic properties are determined using the quasiharmonic Debye model, implemented in the GIBBS 2 code. Furthermore, the quasiharmonic Debye model examines the pressure and temperature dependence of all parameters related to the investigated spinel oxides. In order to evaluate the effectiveness of the radiation shielding, we computed the mass attenuation coefficient for the XCOM program that was investigated from the sample. In addition, linear attenuation, half-value layer, and mean free path values have been evaluated. A thorough investigation into the dielectric function's optical characteristics was conducted. It has been found that the dielectric function exhibits a wide range of energy transparency. The discovery of UV-absorbing materials with extremely narrow band gaps suggests their potential use in optoelectronic and solar cell applications. These results provide solid proof and motivation for seeking cutting-edge optoelectronic materials and technology.