Two-dimensional materials have broad application prospects in the field of optoelectronic devices. As a next-generation power electronic device, AlN materials have obvious advantages in power processing, and their monolayer structure has excellent optoelectronic properties, which is of great significance for the study of 2D AlN monolayers. Properties such as electronic and optical properties of metal-adsorbed AlN (M-AlN) systems have been systematically investigated using density functional theory from first principles. The results of the energy bands of the M-AlN system indicate that the adsorption of Al, Li, Ag, Au, Bi, Cr, Mn, Na, Pb, Sn, Ti, and K metals makes the monolayer AlN magnetic, the incorporation of two metals, Al and Li, is the transition of the monolayer AlN from a semiconductor to a semi-metal, and the introduction of K metal makes the monolayer AlN transition from a semiconductor to a metal. The work function of the M-AlN system shows that the introduction of the metal reduces the work function of the monolayer AlN, especially for K-AlN, which is reduced by 56.12% compared to the monolayer AlN. In addition, the results of the optical absorption spectra of the M-AlN system revealed that the introduction of the metals made the monolayer AlN exhibit high absorption peaks in the visible and near-infrared regions; in particular, the intensity of the absorption peaks of the Ti-AlN system at 557.8 nm reached 7.4 × 104 cm−1 and the intensity of the absorption peaks of the K-AlN system at 1109.3 nm reached 1.01 × 105 cm−1. This indicates that the introduction of Ti and K metal atoms enhances the absorption properties of monolayer AlN in the visible and near-infrared regions. Finally, the time-domain finite difference using spherical metal nanoparticles is used to excite the localized surface plasmon resonance, and the results show a small area of strong electric field around the electric field hotspot of Cr and Li particles, and a good concentration of the electric field strength in the x and y directions. In summary, the system of metal atoms adsorbed on AlN will be favorable for the design of spintronics, field-emitting devices and solar photovoltaic devices.
Shao et al. (Mon,) studied this question.