Metal atoms adsorbed Ga2O3 monolayer: As a potential application in optoelectronic devices

Density functional theory based on first principles has been used to analyze the electronic, magnetic, work function, and optical absorption characteristics of metal atoms adsorbed Ga2O3 monolayer structures. The outcomes demonstrate that the Pt–Ga2O3 and Zn–Ga2O3 systems remain nonmagnetic semiconductor characteristics, while the Ag–Ga2O3, K–Ga2O3, Li–Ga2O3 and Na–Ga2O3 systems exhibit nonmagnetic metal behaviors. Meanwhile, the Al–Ga2O3, Cr–Ga2O3, Fe–Ga2O3 and Ni–Ga2O3 systems reveal magnetic metal behaviors, and the Au–Ga2O3, Bi–Ga2O3, Ge–Ga2O3 and Sn–Ga2O3 systems show magnetic semiconductor characteristics. Whereas the Co–Ga2O3 system emerges magnetic semimetal behavior. Furthermore, the work function of Ga2O3 adsorbed by metals are reduced. Importantly, after the adsorption of metal atoms, the optical absorption of Ga2O3 systems has been improved to varying degrees in the visible and infrared regions, and many absorption peaks have appeared, indicating that the introduction of metal atoms can improve the optical absorption of the Ga2O3 systems in both visible and near-infrared regions. Moreover, spherical metal nanoparticles placed on top of Ga2O3 nanosheets can excite localized surface plasmon resonance, which will greatly enhance the absorption properties of the structure. Therefore, the above results suggest that the metal atoms adsorbed Ga2O3 systems will be useful for the fabrication of spintronics, field emission devices and solar photovoltaic devices.