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Fatemeh MOLLAAMIN

Stating the Progress of Mn-Based Nanohybrid Materials Containing GaN/AlGaN/InGaN Towards Remarkable Improvement in Hydrogen Storage

37–60 (2025)

PACS numbers: 68.43.Bc, 71.15.Mb, 71.15.Nc, 73.20.Hb, 76.60.-k, 88.30.R-, 88.40.fh

A comprehensive investigation on hydrogen grabbing by heteroclusters of Mn-doped GaN, AlGaN, InGaN is carried out using DFT computations at the CAM–B3LYP–D3/6–311G(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 is confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and electron-localization function (ELF) for GaN and its alloys. Based on TDOS, the excessive growth technique on doping manganese is a potential approach to designing high-efficiency hybrid semi-polar gallium nitride-based devices in a long-wavelength zone. A vaster jointed area engages by an isosurface map for Mn-doping GaN, AlGaN, and InGaN towards formation of nanocomposites of Mn@GaN–H, Mn@AlGaN–H, and Mn@InGaN–H after hydrogen adsorption due to labelling 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. Furthermore, Mn@GaN, Mn@AlGaN or Mn@InGaN are potentially advantageous for certain high-frequency applications requiring solar cells for energy storage. 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

KEY WORDS: solar cells, hydrogen adsorption, energy storage, aluminium–gallium nitride, indium gallium nitride, first-principles study

DOI:  https://doi.org/10.15407/nnn.23.01.0037

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