Divulge of Hydrogen Energy Storage by Manganese Doped Nitrogen Nanocomposites of Aluminum, Gallium or Indium Nitrides: A First-Principles Study

This work studied the Mn dopant layer gallium nitride (GaN) and addressed the suitability of Mn-doping as a means to potentially produce a semiconductor material system in GN derivatives. A comprehensive investigation on hydrogen grabbing by heteroclusters of Mn-doped GaN, AlGaN, InGaN was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G(d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to manganese binding induced non-spherical distribution of Mn@GaN, Mn@AlGaN or Mn@InGaN heteroclusters. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for GaN and its alloys. A vaster jointed area engaged by an isosurface map for Mn doping GaN, AlGaN, InGaN towards formation of nanocomposites of Mn@GaN–H, Mn@AlGaN–H, Mn@InGaN–H after hydrogen adsorption due to labeling atoms of N4, Mn5, H18, respectively. Therefore, it can be considered that manganese in the functionalized Mn@GaN, Mn@AlGaN or Mn@InGaN might have more impressive sensitivity for accepting the electrons in the process of hydrogen adsorption. The changes of Gibbs free energy versus for all nanocomposites could detect the maximum efficiency of Mn@AlGaN–H > Mn@GaN–H > Mn@InGaN–H for energy storage through \(\Delta G_{{\text{f}}}^{{\text{o}}}\). The advantages of manganese over GaN, AlGaN, or InGaN include its higher electron and hole mobility, allowing manganese doping devices to operate at higher frequencies than non-doping devices.