Electronic, magnetism, and optical properties of transition metals adsorbed g-GaN

Abstract The electronic, magnetism, and optical absorption behaviors of transition metals adsorbed g-GaN systems were investigated by employing density functional theory based on first-principles calculations. The results demonstrate that the most stable adsorption sites of different transition metals on g-GaN are different. The observed the Ni, Pt, and Zn adsorbed g-GaN systems exbibit nonmagnetic semiconductors, whereas the Au, Co, Cr, Cu, Fe, and Mn adsorbed g-GaN systems appear magnetic semicondutors, and the Sc, Ti, and V adsorbed g-GaN systems show magnetic metal behaviours. Furthermore, the charge transfer occurs between the g-GaN and TM, demonstrating a covalent bonding features in the appeared between TM and under-coordinated atoms. The work function of the Co, Cr, Cu, Fe, Mn, Ni, Sc, Ti, and V adsorbed g-GaN systems are lower than that of pristine g-GaN. Importantly, the absorption spectrum of transition metals adsorbed g-GaN systems have many strong visible light absorption peak, which located about in 471.3 nm, 495.8 nm, 517.6 nm, 574.4 nm, 627.5 nm, 672.3 nm and 717.1 nm. The adsorption of TM on g-GaN has a wide range of adjustment in solar energy spectrum. Thus, above results indicate that transition metals adsorbed g-GaN systems will facilitate design of nano-spintronics and high efficiency photocatalysts device.